11442 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 36 37 38 33 34 35 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 5 4 6 9 23 3 1 6 4 5 10 24 3 1 12 1 15 16 32 3 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 3.7601 5.4921 4.8479 5.1261 4.1261 4.6261 5.1261 5.9921 3.2601 4.6261 3.2601 3.7601 2.394 4.1261 4.5691 2.9511 3.2601 4.2601 2 2.6723 3.079 2.4912 4.3461 5.4471 5.7461 5.1261 4.5061 5.6821 6.5291 6.3021 2.7231 4.5174 4.4361 4.663 3.8161 2.704 1.8571 2.084 5.1355 4.8791 2.1916 1.4103 1.8084 2.2416 2.1583 3.6956 1.8746 2.7434 0.3522 0.3522 -2.9957 2.7182 2.7182 1.8522 3.7182 2.2182 3.2182 0.8522 4.2182 -0.6478 4.7182 4.7182 -1.2356 -1.2356 -2.1866 -2.1866 -0.9266 -2.9957 -3.9092 -4.7182 3.5393 1.6322 3.7182 4.3382 3.7182 1.6813 1.9082 2.7552 2.9082 -0.2619 4.1813 5.0282 5.2552 5.2552 5.0282 4.1813 -1.4878 -0.6987 -0.3369 -0.735 -1.5162 -2.5497 -3.3424 -3.974 -4.6534 -5.2846 3 3 3 5 6 12 23 24 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0783000000000000000000000001800000100000000000000000000000000000000001A00000000000F14A080020208000004008802A0D2080000000020000008080100004800041600210002100004A00008210388C0800F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (2-methyl-4-oxo-3-prop-2-enyl-1-cyclopent-2-enyl) ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2-methyl-4-oxidanylidene-3-prop-2-enyl-cyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (3-allyl-4-keto-2-methyl-cyclopent-2-en-1-yl) ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ZCVAOQKBXKSDMS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 302.188195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H26O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 302.40794 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 43.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 302.188195 22 3 0 3 0 0 0 0 1 5