9839084 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 14 15 15 15 17 17 18 18 19 19 19 20 20 21 13 16 51 16 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 13 32 33 16 34 35 12 14 36 37 15 38 39 18 17 40 41 19 42 43 20 44 21 48 45 46 47 21 49 50 2 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 2 1 1 1 1 1 1 1 17 14 44 20 21 49 1 1 18 13 48 21 50 20 2 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 7.1962 14.9904 14.1244 10.6603 9.7942 11.5263 8.9282 12.3923 8.0622 13.2583 2.866 2.866 7.1962 3.732 2 14.1244 3.732 6.3301 2 4.5981 5.4641 10.2617 11.0588 10.1928 9.3957 11.9248 11.1278 8.5297 9.3267 11.9938 12.7908 8.4607 7.6636 13.6569 12.8598 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.788 1.3894 3.1951 1.38 2 2.62 6.3301 4.5981 5.4641 15.5273 0.44 1.94 0.44 1.44 1.94 1.94 1.44 1.44 1.94 1.94 -0.06 -1.06 1.44 0.44 -1.56 1.44 1.44 1.94 -2.56 1.94 1.44 0.9651 0.9651 2.415 2.415 2.415 2.415 0.9651 0.9651 0.9651 0.9651 2.415 2.415 2.415 2.415 0.5226 -0.1677 -1.6426 -0.9523 -0.1426 0.5477 -0.9774 -1.6677 1.75 -2.56 -3.18 -2.56 2.56 2.56 0.82 1.63 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A000008000008048080000208000002008800A0D2080000000020000008080100004808001200010000400004800008818388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10E,12Z)-9-oxooctadeca-10,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10E,12Z)-9-oxooctadeca-10,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10<I>E</I>,12<I>Z</I>)-9-oxooctadeca-10,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10E,12Z)-9-oxooctadeca-10,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10E,12Z)-9-oxidanylideneoctadeca-10,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10E,12Z)-9-ketooctadeca-10,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUZSWWYKKLTDHU-ZJHFMPGASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.21949481 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H30O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CC=CC(=O)CCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.21949481 21 0 0 0 2 2 0 0 1 7