5281115 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 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 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 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 50 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 15 35 13 14 36 37 17 38 39 16 40 41 18 42 19 43 44 45 46 20 47 20 48 49 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 8 35 15 18 42 1 1 16 14 43 19 48 20 2 1 18 15 47 20 49 19 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 2.5369 3.403 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 10.3312 3.403 13.7953 13.7953 12.9292 11.1972 12.9292 14.6613 11.1972 12.0632 12.0632 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 10.3312 14.0073 14.4058 13.5832 13.1847 12.7172 12.3187 11.7341 13.4662 14.9713 15.1982 14.3513 10.6603 11.5263 12.6002 2 -2.25 -3.75 -2.75 -2.25 -2.25 -2.75 -2.75 -2.25 -2.25 -2.75 -2.75 2.25 3.25 1.75 -2.25 0.75 3.75 -1.25 0.25 -0.75 -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 -3.37 1.6674 2.3577 3.8326 3.1423 2.3326 1.6423 -2.56 0.44 3.2131 4.06 4.2869 -0.94 0.56 -1.06 -2.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000808001200010000400004800008800388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>Z</I>,11<I>E</I>,13<I>E</I>)-octadeca-9,11,13-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CUXYLFPMQMFGPL-WPOADVJFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.224580195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H30O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC=CC=CC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC/C=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 2021.10.14 278.224580195 20 0 0 0 3 3 0 0 1 -1