5363234 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8 8 6 6 6 6 6 6 6 6 6 6 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 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 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 29 29 29 30 30 30 23 28 28 4 5 31 32 6 33 34 7 35 36 13 37 38 14 39 40 9 10 41 42 15 43 44 18 45 46 12 16 47 48 17 49 50 22 51 52 23 53 54 19 55 56 20 57 58 21 59 60 24 61 62 26 65 66 25 63 64 27 67 68 29 69 70 71 72 28 73 74 30 75 76 27 77 78 79 80 81 82 83 84 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 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 26 19 77 27 21 78 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 10.6603 11.5263 6.3301 5.4641 7.1962 4.5981 8.0622 14.9904 15.8564 14.1244 21.0526 20.1865 3.732 8.9282 16.7224 21.0526 20.1865 13.2583 17.5885 21.9186 19.3205 2.866 9.7942 12.3923 21.9186 18.4545 19.3205 11.5263 2 22.7846 5.9316 6.7287 5.8626 5.0656 7.5947 6.7976 4.1996 4.9966 7.6636 8.4607 14.5919 15.3889 16.2549 15.4579 14.5229 13.7258 21.2646 21.6631 19.9745 19.576 4.1306 3.3335 9.3267 8.5297 16.3239 17.121 20.8405 20.442 20.3986 20.7971 12.8598 13.6569 22.1306 22.5292 17.987 17.1899 19.1085 18.7099 2.4675 3.2646 9.3957 10.1928 12.7908 11.9938 21.7065 21.308 18.4545 19.8574 2.31 1.4631 1.69 23.0946 23.3215 22.4746 -2.25 -3.75 -2.75 -2.25 -2.25 -2.75 -2.75 -2.75 -2.25 -2.25 0.75 0.25 -2.25 -2.25 -2.75 1.75 -0.75 -2.75 -2.25 2.25 -1.25 -2.75 -2.75 -2.25 3.25 -2.75 -2.25 -2.75 -2.25 3.75 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 0.1674 0.8577 0.8326 0.1423 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 2.3326 1.6423 -1.3326 -0.6423 -3.225 -3.225 1.6674 2.3577 -1.775 -1.775 -0.6674 -1.3577 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 3.8326 3.1423 -3.37 -2.56 -1.7131 -1.94 -2.7869 3.2131 4.06 4.2869 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 362 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000800A08002020800000400880020D2080000000020000008080100000800001200010002000004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 decyl (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-9-octadecenoic acid decyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 decyl (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 decyl (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-octadec-9-enoic acid decyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SASYSVUEVMOWPL-NXVVXOECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 12.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 422.412381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C28H54O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 422.72716 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 422.412381 30 0 0 0 1 1 0 0 1 1