643684 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 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 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 16 17 17 18 19 19 19 20 20 20 6 51 21 55 21 5 6 22 23 7 24 25 11 26 12 27 28 9 10 29 30 13 31 32 14 33 34 17 35 36 16 37 38 15 39 40 18 41 42 19 43 44 20 45 46 18 47 48 21 49 50 52 53 54 1 1 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 2 1 1 1 1 1 1 1 1 6 1 11 4 26 2 1 17 11 47 18 14 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 55 7.1962 13.2583 14.1244 6.3301 5.4641 7.1962 4.5981 10.6603 11.5263 10.6603 8.0622 3.732 11.5263 9.7942 12.3923 2.866 8.9282 9.7942 12.3923 2 13.2583 6.7287 5.9316 5.0656 5.8626 6.6592 4.9966 4.1996 10.4482 10.0497 11.7383 12.1369 10.8723 11.2708 8.4607 7.6636 3.3335 4.1306 11.3142 10.9157 9.5822 9.1836 12.6044 13.0029 3.2646 2.4675 8.9282 10.3312 12.1803 11.7817 6.6592 1.69 1.4631 2.31 13.7953 -4.25 4.25 2.75 -2.75 -3.25 -3.25 -2.75 -0.25 0.25 -1.25 -2.75 -3.25 1.25 -1.75 1.75 -2.75 -3.25 -2.75 2.75 -3.25 3.25 -2.275 -2.275 -3.725 -3.725 -3.56 -2.275 -2.275 0.3326 -0.3577 -0.3326 0.3577 -1.8326 -1.1423 -2.275 -2.275 -3.725 -3.725 1.8326 1.1423 -1.1674 -1.8577 1.1674 1.8577 -2.275 -2.275 -3.87 -3.06 3.3326 2.6423 -4.56 -2.7131 -3.56 -3.7869 4.56 6 6 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000800101200010000400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z,12R)-12-hydroxyoctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z,12R)-12-hydroxy-9-octadecenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z,12R)-12-hydroxyoctadec-9-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z,12R)-12-oxidanyloctadec-9-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z,12R)-12-hydroxyoctadec-9-enoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WBHHMMIMDMUBKC-QJWNTBNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.250795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H34O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.46076 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCC(CC=CCCCCCCCC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 298.250795 21 1 1 0 1 1 0 0 1 1