5282457 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 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 13 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 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 44 16 2 1 17 13 47 19 48 16 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 17.5885 16.7224 13.2583 12.3923 14.1244 11.5263 14.9904 10.6603 15.8564 4.5981 3.732 9.7942 5.4641 2.866 8.9282 8.0622 6.3301 16.7224 7.1962 2 13.6569 12.8598 11.9938 12.7908 13.7258 14.5229 11.9248 11.1278 15.3889 14.5919 10.2617 11.0588 15.4579 16.2549 4.9966 4.1996 3.3335 4.1306 9.7942 5.0656 5.8626 3.2646 2.4675 8.9282 8.4607 7.6636 6.3301 7.1962 1.69 1.4631 2.31 18.1254 -0.44 1.06 0.06 -0.44 -0.44 0.06 0.06 -0.44 -0.44 0.06 -0.44 0.06 -0.44 0.06 -0.44 0.06 0.06 0.06 -0.44 -0.44 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 -0.9149 -0.9149 0.68 -0.9149 -0.9149 0.5349 0.5349 -1.06 0.5349 0.5349 0.68 -1.06 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 2011.09.13 267 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 14 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 (9E,12E)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (9E,12E)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (9E,12E)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (9E,12E)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (9E,12E)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OYHQOLUKZRVURQ-AVQMFFATSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 280.24023 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H32O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 280.44548 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC/C=C/C/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 2011.09.13 280.24023 20 0 0 0 2 2 0 0 1 1