5282818 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 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 13 7 41 17 46 19 2 1 16 12 45 18 20 47 1 1 19 17 48 20 49 18 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 6.001 7.7331 5.135 8.5991 4.269 14.6613 14.6613 15.5273 13.7953 9.4651 15.5273 3.403 13.7953 10.3312 12.9292 11.1972 12.0632 6.4685 7.2656 6.3996 5.6025 8.1316 7.3346 4.7365 5.5335 8.2006 8.9976 4.6675 3.8705 14.0507 14.4492 15.2719 14.8733 16.1379 15.7394 13.1847 13.5832 9.4651 14.9073 15.5273 16.1473 14.3322 10.3312 12.9292 11.1972 12.0632 2 1.94 0.44 1.44 1.94 1.94 1.44 1.44 1.94 -1.06 -0.06 -1.56 0.44 1.94 -2.56 1.44 1.44 1.44 1.94 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 -0.9523 -1.6426 -0.1677 0.5226 -1.6677 -0.9774 0.5477 -0.1426 2.56 -2.56 -3.18 -2.56 1.75 0.82 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 2021.10.14 301 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 (8E,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8E,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8<I>E</I>,10<I>E</I>,12<I>Z</I>)-octadeca-8,10,12-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8E,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8E,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8E,10E,12Z)-octadeca-8,10,12-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/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DQGMPXYVZZCNDQ-KBPWROHVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 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 CCCCCC=CC=CC=CCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C=C\C=C\CCCCCCC(=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