10236635 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 21 5 49 7 50 22 56 22 6 7 23 8 24 25 9 26 10 27 28 17 29 30 16 31 32 12 13 33 34 14 35 36 15 37 38 18 39 40 19 41 42 21 43 44 19 45 20 46 47 48 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 23 3 1 7 2 5 9 26 3 1 17 9 45 19 15 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 9.7942 8.9282 2.866 2 9.7942 10.6603 8.9282 11.5263 8.0622 12.3923 5.4641 4.5981 5.4641 4.5981 6.3301 13.2583 7.1962 3.732 6.3301 3.732 14.1244 2.866 9.0581 10.2617 11.0588 9.6643 11.9248 11.1278 8.4607 7.6636 11.9938 12.7908 6.0747 5.6762 3.9875 4.386 4.8535 5.252 5.2087 4.8101 6.9407 6.5422 13.6569 12.8598 7.1962 3.1215 3.52 5.7932 10.3312 8.3913 4.3426 3.9441 13.8144 14.6613 14.4344 2.3291 -1.75 -4.25 4.25 2.75 -2.75 -3.25 -3.25 -2.75 -2.75 -3.25 -0.25 0.25 -1.25 1.25 -1.75 -2.75 -3.25 1.75 -2.75 2.75 -3.25 3.25 -2.325 -3.725 -3.725 -3.675 -2.275 -2.275 -2.275 -2.275 -3.725 -3.725 -0.3577 0.3326 0.3577 -0.3326 -1.1423 -1.8326 1.1423 1.8326 -1.8577 -1.1674 -2.275 -2.275 -3.87 1.8577 1.1674 -3.06 -1.44 -4.56 2.6423 3.3326 -3.7869 -3.56 -2.7131 4.56 3 3 5 7 23 26 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)-12,13-dihydroxyoctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-12,13-dihydroxy-9-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-12,13-dihydroxyoctadec-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-12,13-dihydroxyoctadec-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-12,13-bis(oxidanyl)octadec-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-12,13-dihydroxyoctadec-9-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CQSLTKIXAJTQGA-FLIBITNWSA-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(C(CC=CCCCCCCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C(C/C=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