5282797 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 16 44 1 1 17 13 47 19 48 16 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 52 2.5369 3.403 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 12.9292 13.7953 10.3312 12.9292 13.7953 11.1972 11.1972 12.0632 3.403 12.0632 14.6613 6.4685 7.2656 8.1316 7.3346 6.3996 5.6025 8.2006 8.9976 4.7365 5.5335 9.8637 9.0666 4.6675 3.8705 12.7172 12.3187 14.0073 14.4058 10.3312 13.1413 13.5398 13.5832 13.1847 11.7341 10.9851 10.5866 11.5263 12.6002 14.9713 15.1982 14.3513 2 -2.25 -3.75 -2.75 -2.25 -2.25 -2.75 -2.75 -2.25 -2.25 1.75 2.25 -2.75 0.75 3.25 -2.25 -1.25 0.25 -2.75 -0.75 3.75 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 2.3326 1.6423 1.6674 2.3577 -3.37 0.1674 0.8577 3.8326 3.1423 -2.56 -0.6674 -1.3577 0.56 -1.06 3.2131 4.06 4.2869 -2.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12E)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12E)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>Z</I>,12<I>E</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12E)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12E)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12E)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OYHQOLUKZRVURQ-KQHSAVHASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.240230259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H32O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C/C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.240230259 20 0 0 0 2 2 0 0 1 -1