9966640 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 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 16 17 17 17 18 19 19 19 20 20 20 22 22 22 7 40 9 47 21 56 21 6 7 23 24 8 25 26 9 27 10 28 29 12 30 11 31 32 13 33 34 14 35 36 15 37 38 18 39 21 41 42 17 18 43 44 19 45 46 48 20 49 50 22 51 52 53 54 55 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 5 9 27 3 1 9 2 7 12 30 3 1 14 12 39 18 16 48 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 10.3312 11.1972 2.5369 3.403 9.4651 8.5991 10.3312 7.7331 11.1972 6.8671 6.001 12.0632 5.135 12.9292 4.269 13.7953 14.6613 13.7953 14.6613 15.5273 3.403 15.5273 9.8637 9.0666 8.2006 8.9976 11.0673 8.1316 7.3346 10.4611 6.4685 7.2656 6.3996 5.6025 11.6647 12.4617 4.7365 5.5335 12.9292 9.7942 4.6675 3.8705 13.1847 13.5832 15.2719 14.8733 11.7341 14.3322 14.0507 14.4492 16.1379 15.7394 14.9073 15.5273 16.1473 2 0.095 2.595 1.595 0.095 1.595 1.095 1.095 1.595 1.595 1.095 1.595 1.095 1.095 1.595 1.595 0.095 -0.405 1.095 -1.405 -1.905 1.095 -2.905 2.07 2.07 0.6201 0.6201 0.67 2.07 2.07 2.02 0.6201 0.6201 2.07 2.07 0.6201 0.6201 0.6201 0.6201 2.215 -0.215 2.07 2.07 0.2027 -0.4876 -0.5127 0.1776 2.905 1.405 -1.2973 -1.9876 -2.0127 -1.3224 -2.905 -3.525 -2.905 1.285 3 3 7 9 27 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801101200010000400004C00009000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9,10-dihydroxyoctadec-12-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9,10-dihydroxy-12-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-9,10-dihydroxyoctadec-12-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9,10-dihydroxyoctadec-12-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9,10-bis(oxidanyl)octadec-12-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9,10-dihydroxyoctadec-12-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XEBKSQSGNGRGDW-YFHOEESVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.24570956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\CC(C(CCCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.24570956 22 2 0 2 1 1 0 0 1 1