5462109 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 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 20 11 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 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 13 31 32 18 33 34 11 12 35 36 14 37 38 17 39 40 15 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 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 1 1 1 1 1 2 1 1 1 1 1 13 8 41 15 16 44 1 1 17 12 47 19 16 48 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 2.5369 3.403 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 11.1972 10.3312 11.1972 10.3312 10.3312 11.1972 11.1972 12.0632 3.403 12.0632 9.4651 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 11.8078 11.4092 9.7206 10.1191 10.5866 10.9851 10.3312 10.9417 10.5432 11.7341 10.9851 10.5866 12.6002 12.6002 8.9282 9.7751 9.1551 2 -2.5185 -4.0185 -3.0185 -2.5185 -2.5185 -3.0185 -3.0185 -2.5185 -2.5185 1.4815 1.9815 0.4815 -3.0185 2.9815 -2.5185 -1.5185 -0.0185 -3.0185 -1.0185 3.4815 -3.4934 -3.4934 -2.0435 -2.0435 -2.0435 -2.0435 -3.4934 -3.4934 -3.4934 -3.4934 -2.0435 -2.0435 -2.0435 -2.0435 1.3739 2.0641 2.0892 1.3989 0.5892 -0.1011 -3.6385 2.8739 3.5641 -2.8285 -0.9359 -1.6261 0.2915 -1.3285 3.7915 4.0185 2.9446 -2.8285 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-(1811C)octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-(1811C)octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>Z</I>,12<I>Z</I>)-(18<SUP>11</SUP>C)octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-(1811C)octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-(1811C)octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-(1811C)octadeca-9,12-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/i1-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYHQOLUKZRVURQ-JHJRSUEZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.2516629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [11CH3]CCCC/C=C\C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.2516629 20 0 0 0 2 2 0 1 1 -1