5281127 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 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 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 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 54 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 16 33 34 15 35 36 12 13 37 38 14 39 40 17 41 42 18 43 44 17 45 20 46 47 48 19 49 50 51 52 53 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 2 1 1 1 1 1 1 1 1 1 1 1 15 10 45 17 48 13 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 51 52 53 54 2.5369 3.403 7.7331 8.5991 6.8671 9.4651 6.001 10.3312 5.135 11.1972 14.6613 15.5273 13.7953 16.3933 12.0632 4.269 12.9292 17.2594 18.1254 3.403 8.1316 7.3346 8.2006 8.9976 6.4685 7.2656 9.8637 9.0666 6.3996 5.6025 9.9326 10.7297 4.7365 5.5335 11.5957 10.7987 15.0598 14.2628 15.1288 15.9258 13.3967 14.1938 16.7919 15.9948 12.0632 4.6675 3.8705 12.9292 16.8608 17.6579 18.4354 18.6623 17.8154 2 0.44 -1.06 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 -0.06 0.44 0.44 -0.06 0.44 -0.06 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 -0.68 0.9149 0.9149 1.06 -0.5349 -0.5349 -0.0969 0.75 0.9769 0.13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 234 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-octadec-11-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-11-octadecenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-octadec-11-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-octadec-11-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 vaccenic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UWHZIFQPPBDJPM-BQYQJAHWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.25588 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H34O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.46136 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCC=CCCCCCCCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC/C=C/CCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 282.25588 20 0 0 0 1 1 0 0 1 1