data_C8E
# 
_chem_comp.id                                    C8E 
_chem_comp.name                                  (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H34 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         OTE 
_chem_comp.formula_weight                        306.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C8E 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PRN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
C8E C1   C1   C 0 1 N N N -23.644 40.637 43.733 -2.283 -0.775 10.163 C1   C8E 1  
C8E C2   C2   C 0 1 N N N -23.171 41.295 42.459 -1.827 0.238  9.112  C2   C8E 2  
C8E C3   C3   C 0 1 N N N -23.623 42.744 42.525 -1.228 -0.503 7.914  C3   C8E 3  
C8E C4   C4   C 0 1 N N N -23.397 43.577 41.266 -0.772 0.510  6.863  C4   C8E 4  
C8E C5   C5   C 0 1 N N N -24.308 43.331 40.047 -0.174 -0.230 5.666  C5   C8E 5  
C8E C6   C6   C 0 1 N N N -24.126 41.971 39.304 0.281  0.783  4.614  C6   C8E 6  
C8E C7   C7   C 0 1 N N N -24.436 41.954 37.783 0.880  0.042  3.417  C7   C8E 7  
C8E C8   C8   C 0 1 N N N -23.321 42.703 37.040 1.336  1.055  2.366  C8   C8E 8  
C8E O9   O9   O 0 1 N N N -23.065 42.651 35.623 1.895  0.363  1.248  O9   C8E 9  
C8E C10  C10  C 0 1 N N N -23.605 43.769 34.872 2.300  1.359  0.306  C10  C8E 10 
C8E C11  C11  C 0 1 N N N -22.719 44.962 34.453 2.910  0.681  -0.921 C11  C8E 11 
C8E O12  O12  O 0 1 N N N -21.462 44.678 33.829 1.939  -0.177 -1.524 O12  C8E 12 
C8E C13  C13  C 0 1 N N N -20.427 44.652 34.815 2.566  -0.777 -2.659 C13  C8E 13 
C8E C14  C14  C 0 1 N N N -19.845 43.349 35.317 1.575  -1.714 -3.353 C14  C8E 14 
C8E O15  O15  O 0 1 N N N -19.278 42.432 34.380 0.433  -0.968 -3.779 O15  C8E 15 
C8E C16  C16  C 0 1 N N N -20.070 41.235 34.378 -0.449 -1.893 -4.416 C16  C8E 16 
C8E C17  C17  C 0 1 N N N -20.267 40.376 33.133 -1.700 -1.154 -4.898 C17  C8E 17 
C8E O18  O18  O 0 1 N N N -19.107 39.733 32.608 -1.323 -0.137 -5.828 O18  C8E 18 
C8E C19  C19  C 0 1 N N N -18.422 40.551 31.653 -2.527 0.512  -6.240 C19  C8E 19 
C8E C20  C20  C 0 1 N N N -18.912 40.396 30.221 -2.193 1.618  -7.242 C20  C8E 20 
C8E O21  O21  O 0 1 N N N -19.174 39.019 29.969 -1.546 1.049  -8.382 O21  C8E 21 
C8E H11  1H1  H 0 1 N N N -23.312 39.573 43.684 -1.428 -1.367 10.492 H11  C8E 22 
C8E H12  2H1  H 0 1 N N N -23.302 41.163 44.654 -2.709 -0.247 11.016 H12  C8E 23 
C8E H13  3H1  H 0 1 N N N -24.739 40.749 43.906 -3.036 -1.434 9.730  H13  C8E 24 
C8E H21  1H2  H 0 1 N N N -22.075 41.182 42.285 -2.681 0.829  8.783  H21  C8E 25 
C8E H22  2H2  H 0 1 N N N -23.512 40.768 41.537 -1.074 0.896  9.544  H22  C8E 26 
C8E H31  1H3  H 0 1 N N N -24.696 42.791 42.821 -0.374 -1.094 8.243  H31  C8E 27 
C8E H32  2H3  H 0 1 N N N -23.150 43.247 43.400 -1.981 -1.161 7.481  H32  C8E 28 
C8E H41  1H4  H 0 1 N N N -23.436 44.658 41.535 -1.627 1.102  6.534  H41  C8E 29 
C8E H42  2H4  H 0 1 N N N -22.332 43.473 40.949 -0.019 1.169  7.296  H42  C8E 30 
C8E H51  1H5  H 0 1 N N N -25.375 43.455 40.345 0.680  -0.822 5.995  H51  C8E 31 
C8E H52  2H5  H 0 1 N N N -24.199 44.171 39.322 -0.927 -0.889 5.233  H52  C8E 32 
C8E H61  1H6  H 0 1 N N N -23.093 41.586 39.478 -0.572 1.374  4.285  H61  C8E 33 
C8E H62  2H6  H 0 1 N N N -24.727 41.183 39.815 1.034  1.441  5.047  H62  C8E 34 
C8E H71  1H7  H 0 1 N N N -24.588 40.921 37.391 1.734  -0.549 3.746  H71  C8E 35 
C8E H72  2H7  H 0 1 N N N -25.448 42.359 37.550 0.127  -0.616 2.984  H72  C8E 36 
C8E H81  1H8  H 0 1 N N N -23.439 43.781 37.299 0.482  1.647  2.037  H81  C8E 37 
C8E H82  2H8  H 0 1 N N N -22.365 42.424 37.542 2.089  1.714  2.799  H82  C8E 38 
C8E H101 1H10 H 0 0 N N N -24.090 43.363 33.954 1.433  1.947  0.003  H101 C8E 39 
C8E H102 2H10 H 0 0 N N N -24.478 44.171 35.436 3.040  2.014  0.765  H102 C8E 40 
C8E H111 1H11 H 0 0 N N N -23.308 45.642 33.794 3.219  1.440  -1.640 H111 C8E 41 
C8E H112 2H11 H 0 0 N N N -22.548 45.619 35.337 3.777  0.093  -0.619 H112 C8E 42 
C8E H131 1H13 H 0 0 N N N -19.585 45.283 34.445 2.879  0.000  -3.355 H131 C8E 43 
C8E H132 2H13 H 0 0 N N N -20.780 45.232 35.698 3.437  -1.346 -2.334 H132 C8E 44 
C8E H141 1H14 H 0 0 N N N -19.084 43.575 36.100 2.053  -2.172 -4.218 H141 C8E 45 
C8E H142 2H14 H 0 0 N N N -20.622 42.816 35.913 1.262  -2.492 -2.657 H142 C8E 46 
C8E H161 1H16 H 0 0 N N N -19.676 40.571 35.183 0.054  -2.348 -5.268 H161 C8E 47 
C8E H162 2H16 H 0 0 N N N -21.081 41.502 34.763 -0.737 -2.668 -3.706 H162 C8E 48 
C8E H171 1H17 H 0 0 N N N -21.060 39.616 33.324 -2.374 -1.860 -5.384 H171 C8E 49 
C8E H172 2H17 H 0 0 N N N -20.752 40.982 32.333 -2.204 -0.698 -4.046 H172 C8E 50 
C8E H191 1H19 H 0 0 N N N -18.459 41.621 31.961 -3.191 -0.214 -6.709 H191 C8E 51 
C8E H192 2H19 H 0 0 N N N -17.322 40.373 31.708 -3.021 0.947  -5.370 H192 C8E 52 
C8E H201 1H20 H 0 0 N N N -19.792 41.043 30.000 -3.111 2.114  -7.556 H201 C8E 53 
C8E H202 2H20 H 0 0 N N N -18.205 40.836 29.479 -1.529 2.345  -6.773 H202 C8E 54 
C8E HO2  HO2  H 0 1 N N N -19.480 38.922 29.074 -1.353 1.778  -8.987 HO2  C8E 55 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
C8E C1  C2   SING N N 1  
C8E C1  H11  SING N N 2  
C8E C1  H12  SING N N 3  
C8E C1  H13  SING N N 4  
C8E C2  C3   SING N N 5  
C8E C2  H21  SING N N 6  
C8E C2  H22  SING N N 7  
C8E C3  C4   SING N N 8  
C8E C3  H31  SING N N 9  
C8E C3  H32  SING N N 10 
C8E C4  C5   SING N N 11 
C8E C4  H41  SING N N 12 
C8E C4  H42  SING N N 13 
C8E C5  C6   SING N N 14 
C8E C5  H51  SING N N 15 
C8E C5  H52  SING N N 16 
C8E C6  C7   SING N N 17 
C8E C6  H61  SING N N 18 
C8E C6  H62  SING N N 19 
C8E C7  C8   SING N N 20 
C8E C7  H71  SING N N 21 
C8E C7  H72  SING N N 22 
C8E C8  O9   SING N N 23 
C8E C8  H81  SING N N 24 
C8E C8  H82  SING N N 25 
C8E O9  C10  SING N N 26 
C8E C10 C11  SING N N 27 
C8E C10 H101 SING N N 28 
C8E C10 H102 SING N N 29 
C8E C11 O12  SING N N 30 
C8E C11 H111 SING N N 31 
C8E C11 H112 SING N N 32 
C8E O12 C13  SING N N 33 
C8E C13 C14  SING N N 34 
C8E C13 H131 SING N N 35 
C8E C13 H132 SING N N 36 
C8E C14 O15  SING N N 37 
C8E C14 H141 SING N N 38 
C8E C14 H142 SING N N 39 
C8E O15 C16  SING N N 40 
C8E C16 C17  SING N N 41 
C8E C16 H161 SING N N 42 
C8E C16 H162 SING N N 43 
C8E C17 O18  SING N N 44 
C8E C17 H171 SING N N 45 
C8E C17 H172 SING N N 46 
C8E O18 C19  SING N N 47 
C8E C19 C20  SING N N 48 
C8E C19 H191 SING N N 49 
C8E C19 H192 SING N N 50 
C8E C20 O21  SING N N 51 
C8E C20 H201 SING N N 52 
C8E C20 H202 SING N N 53 
C8E O21 HO2  SING N N 54 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
C8E SMILES           ACDLabs              10.04 O(CCCCCCCC)CCOCCOCCOCCO                                                                 
C8E InChI            InChI                1.02b InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3 
C8E InChIKey         InChI                1.02b FEOZZFHAVXYAMB-UHFFFAOYAF                                                               
C8E SMILES_CANONICAL CACTVS               3.341 CCCCCCCCOCCOCCOCCOCCO                                                                   
C8E SMILES           CACTVS               3.341 CCCCCCCCOCCOCCOCCOCCO                                                                   
C8E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCOCCOCCOCCOCCO                                                                   
C8E SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOCCOCCOCCOCCO                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
C8E "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12-tetraoxaicosan-1-ol                  
C8E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol 
# 
