5282767 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 53 54 55 56 57 58 59 60 8 8 6 6 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 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 60 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 13 33 34 16 35 36 11 12 37 38 14 39 40 15 41 42 18 43 44 17 45 46 19 47 48 21 49 50 20 51 52 19 53 54 22 55 56 57 58 59 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 18 13 53 19 15 54 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 49 50 51 52 53 54 55 56 57 58 59 60 2.5369 3.403 12.9292 12.9292 13.7953 12.0632 13.7953 12.0632 14.6613 7.7331 6.8671 8.5991 11.1972 6.001 9.4651 14.6613 5.135 11.1972 10.3312 4.269 15.5273 3.403 12.7172 12.3187 13.1413 13.5398 14.0073 14.4058 11.8512 11.4526 13.5832 13.1847 12.2753 12.6738 14.8733 15.2719 8.1316 7.3346 6.4685 7.2656 8.2006 8.9976 10.9851 10.5866 6.3996 5.6025 9.8637 9.0666 14.4492 14.0507 4.7365 5.5335 11.7341 10.3312 4.6675 3.8705 15.8373 16.0643 15.2173 2 -3 -4.5 1 -0 1.5 -0.5 2.5 -1.5 3 -3 -3.5 -3.5 -2 -3 -3 4 -3.5 -3 -3.5 -3 4.5 -3.5 1.5826 0.8923 -0.5826 0.1077 0.9174 1.6077 0.0826 -0.6077 3.0826 2.3923 -2.0826 -1.3923 2.4174 3.1077 -2.525 -2.525 -3.975 -3.975 -3.975 -3.975 -1.4174 -2.1077 -2.525 -2.525 -2.525 -2.525 4.5826 3.8923 -3.975 -3.975 -3.31 -4.12 -2.525 -2.525 3.9631 4.81 5.0369 -3.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 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 17 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 (Z)-icos-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9-eicosenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-icos-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-icos-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-icos-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 gadoleic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LQJBNNIYVWPHFW-QXMHVHEDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.287180451 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H38O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC/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 2021.10.14 310.287180451 22 0 0 0 1 1 0 0 1 -1