52921898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 5 6 7 32 24 56 24 6 7 25 8 26 10 27 9 28 29 11 30 12 31 13 33 15 34 14 35 36 16 37 38 18 39 40 17 41 42 19 43 44 20 45 46 47 48 21 49 22 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 3 1 6 1 8 5 26 2 1 7 2 5 10 27 3 1 9 8 30 11 13 33 1 1 10 7 31 12 15 34 1 1 18 15 45 20 21 49 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6.501 5.135 5.135 3.403 6.001 7.001 5.135 7.8671 8.7331 4.269 9.5991 3.403 9.5991 10.4651 3.403 10.4651 11.3312 2.5369 11.3312 2.5369 3.403 3.403 4.269 4.269 5.4 7.4394 5.672 8.2656 7.4685 8.7331 4.269 4.5981 10.136 2.866 9.3871 8.9885 10.6772 11.0757 4.0135 3.615 10.2531 9.8546 11.5432 11.9417 2 11.9512 11.3312 10.7112 2 3.615 4.0135 3.1909 2.7924 4.481 4.8796 5.135 -3.993 -1.627 3.373 3.373 -3.127 -3.127 -2.627 -2.627 -3.127 -3.127 -2.627 -2.627 -1.627 -1.127 -1.627 -0.127 0.373 -1.127 1.373 -0.127 0.373 1.373 1.873 2.873 -3.728 -3.5654 -2.317 -2.152 -2.152 -3.747 -3.747 -1.317 -2.937 -2.937 -1.0444 -1.7346 -1.7096 -1.0193 -1.7346 -1.0444 0.4556 -0.2346 -0.2096 0.4807 -1.437 1.373 1.993 1.373 0.183 -0.2096 0.4807 1.9556 1.2654 1.2904 1.9807 3.993 3 6 3 5 6 7 25 8 2 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010002500005C0000B10038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z)-10-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z)-10-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>,8<I>Z</I>)-10-hydroxy-10-[(3<I>S</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z)-10-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z)-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]-10-oxidanyl-deca-5,8-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z)-10-hydroxy-10-[(3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWNBPRRXEVJMPO-ZWHGVJDHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C\C[C@H]1C(O1)C(/C=C\C/C=C\CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 3 1 2 3 3 0 0 1 -1