5460995 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 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 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 13 13 14 14 15 15 16 16 16 16 17 17 18 18 19 20 20 20 11 38 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 13 36 14 37 15 39 17 40 18 20 41 42 19 43 19 44 45 46 47 48 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 10 8 35 12 13 36 1 1 13 12 37 14 39 15 2 1 15 14 40 17 43 19 2 1 18 16 44 19 17 45 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 2.5369 3.403 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 10.3312 3.403 11.1972 11.1972 12.0632 12.0632 14.6613 12.9292 13.7953 12.9292 15.5273 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 11.7341 10.6603 2 12.6002 11.5263 14.2628 15.0598 13.4662 13.7953 12.3923 15.8373 16.0643 15.2173 -1.81 -3.31 -2.31 -1.81 -1.81 -2.31 -2.31 -1.81 -1.81 -2.31 -2.31 -1.81 -0.81 -0.31 0.69 2.19 1.19 2.69 2.19 2.69 -2.7849 -2.7849 -1.335 -1.335 -1.335 -1.335 -2.7849 -2.7849 -2.7849 -2.7849 -1.335 -1.335 -1.335 -1.335 -2.93 -2.12 -0.5 -2.12 -0.62 1 1.715 1.715 0.88 3.31 2.5 2.1531 3 3.2269 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 335 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 12 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,15Z)-octadeca-9,11,13,15-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic 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>,15<I>Z</I>)-octadeca-9,11,13,15-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IJTNSXPMYKJZPR-ZSCYQOFPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.208930132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H28O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC=CC=CC=CC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC/C=C\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 2021.10.14 276.208930132 20 0 0 0 4 4 0 0 1 -1