445639 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 54 20 4 5 21 22 8 23 24 11 25 26 7 9 27 28 10 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 17 47 48 20 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 1 1 1 2 1 1 1 1 1 1 1 1 16 12 47 17 13 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 53 54 2.5369 3.403 12.9292 12.0632 12.9292 7.7331 6.8671 12.0632 8.5991 6.001 13.7953 11.1972 9.4651 5.135 13.7953 11.1972 10.3312 4.269 14.6613 3.403 13.1413 13.5398 11.8512 11.4526 12.7172 12.3187 8.1316 7.3346 6.4685 7.2656 12.2753 12.6738 8.2006 8.9976 6.3996 5.6025 14.0073 14.4058 10.9851 10.5866 9.8637 9.0666 4.7365 5.5335 13.5832 13.1847 11.7341 10.3312 4.6675 3.8705 14.9713 15.1982 14.3513 2 -2.25 -3.75 0.75 0.25 1.75 -2.25 -2.75 -0.75 -2.75 -2.25 2.25 -1.25 -2.25 -2.75 3.25 -2.25 -2.75 -2.25 3.75 -2.75 0.1674 0.8577 0.8326 0.1423 2.3326 1.6423 -1.775 -1.775 -3.225 -3.225 -1.3326 -0.6423 -3.225 -3.225 -1.775 -1.775 1.6674 2.3577 -0.6674 -1.3577 -1.775 -1.775 -3.225 -3.225 3.8326 3.1423 -2.56 -3.37 -1.775 -1.775 3.2131 4.06 4.2869 -2.56 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 (Z)-octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-9-octadecenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-octadec-9-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-octadec-9-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 oleic 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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZQPPMHVWECSIRJ-KTKRTIGZSA-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 CCCCCCCCC=CCCCCCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCC/C=C\CCCCCCCC(=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