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Showing structure for CHEM010943: 2-Propenoic acid, dodecyl ester
75084 -OEChem-10091910083D 45 44 0 0 0 0 0 0 0999 V2000 5.2599 -0.4258 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 1.4056 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 -0.4507 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.3684 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 0.4135 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 -0.4362 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -0.4060 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.4335 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 0.4572 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3912 -0.3779 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -0.4108 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6491 0.4862 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.4246 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9103 -0.3621 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4726 0.2008 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 -0.8368 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8129 -0.4835 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -1.1040 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -1.1052 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 0.9828 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 1.0689 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 1.0764 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 1.0585 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -1.1589 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -1.0174 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0610 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.0595 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 1.0520 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1023 1.1221 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 1.0957 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 1.1193 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3699 -1.0786 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4377 -0.9848 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.0962 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.0487 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6626 1.2152 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6393 1.0513 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 1.0777 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 1.0466 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9638 -0.9121 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7983 0.2734 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9406 -1.0852 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 -1.8816 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 -1.2459 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1334 0.5524 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75084 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 12 41 67 50 35 70 22 15 29 5 28 65 9 51 23 48 38 44 71 49 40 19 24 43 57 7 39 34 6 11 42 3 66 37 16 31 61 26 58 64 69 33 18 53 60 14 2 45 27 36 47 13 21 62 10 8 52 59 17 25 4 55 54 32 56 68 63 20 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 13 0.28 15 0.71 16 -0.14 17 -0.3 2 -0.57 43 0.15 44 0.15 45 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 14 hydrophobe 1 17 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001254C00000001 > <PUBCHEM_MMFF94_ENERGY> 6.6818 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18201442498100310475 14123256 10 17917993871535900779 14202775 3 18411705387529747831 14251764 18 17346604062617586675 14251764 46 16630807707721248638 14428016 248 12612757891244580655 15510794 2 18259708900242637251 16120349 18 18409447024520166028 18006028 8 17632577149961412049 20621476 8 18113053831246568463 21150785 3 17275105029192521871 21315763 28 18412545405332089576 22224240 67 17385442137578639379 232437 2 18410293614630493843 23521765 1 18341894090834051079 23581129 1 18409449184756262279 246663 6 18335423460641341991 28498 318 18409729539168631894 33684 2 18412544306078606307 4325135 7 18412825780728256559 5283156 175 17989489610932065414 67123 10 18410856572535240973 8209 1 18410575084663078914 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 34.77 0.89 0.61 16.95 0.09 0 -2.37 0.63 -0.68 0 0.07 -0.01 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 618.051 > <PUBCHEM_SHAPE_VOLUME> 214.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010943: 2-Propenoic acid, dodecyl ester
