5385589 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 42 18 2 1 16 14 43 19 20 48 1 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 15.5273 15.5273 14.6613 11.1972 14.6613 16.3933 12.0632 13.7953 12.9292 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 15.7394 16.1379 15.3153 14.9167 14.4492 14.0507 11.1972 15.1982 16.7033 16.9303 16.0833 12.0632 13.7953 12.9292 2 -0.75 -2.25 -1.25 -0.75 -0.75 -1.25 -1.25 -0.75 -0.75 -1.25 -1.25 0.75 1.75 0.25 -0.75 -0.75 2.25 -1.25 -1.25 -0.75 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -1.725 -1.725 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -1.87 0.1674 0.8577 2.3326 1.6423 0.8326 0.1423 -0.13 -1.06 1.7131 2.56 2.7869 -1.87 -1.87 -0.13 -1.06 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 (9E,11E,13Z)-octadeca-9,11,13-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9E,11E,13Z)-octadeca-9,11,13-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>E</I>,11<I>E</I>,13<I>Z</I>)-octadeca-9,11,13-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9E,11E,13Z)-octadeca-9,11,13-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9E,11E,13Z)-octadeca-9,11,13-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9E,11E,13Z)-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-WJTNUVGISA-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