9839306 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 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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 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 3 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 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 3.4858 4.2866 5.225 5.7461 5.1261 4.5061 5.6821 6.5291 6.3021 2.7231 4.3125 5.1355 4.8791 2.704 1.8571 2.084 4.4361 4.663 3.8161 2.1916 1.4103 1.8084 2.2416 2.1583 3.7379 0.6877 0.6877 -2.6602 3.0537 3.0537 2.1877 4.0537 2.5537 3.5537 1.1877 4.5537 -0.3123 5.0537 5.0537 -0.9001 -0.9001 -1.8512 -1.8512 -0.5911 -2.6602 -3.5737 -4.4873 3.6526 2.0272 4.0537 4.6737 4.0537 2.0168 2.2437 3.0906 3.2437 -0.0309 -1.1523 -0.3632 5.5906 5.3637 4.5168 4.5168 5.3637 5.5906 -0.0015 -0.3995 -1.1808 -2.2142 -3.0069 -5.0537 3 3 3 5 6 12 9 10 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000001800000100000000000000000000000000000000001A00000000000F14A08002020800000400C81AA0D2080800000020000000080100004800041600210002100004A00008210388C0800F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-oxo-3-prop-2-ynyl-cyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (2-methyl-4-oxo-3-prop-2-ynyl-1-cyclopent-2-enyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methyl-4-oxidanylidene-3-prop-2-ynyl-cyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (4-keto-2-methyl-3-propargyl-cyclopent-2-en-1-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMKRKQBMYOFFMU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.17254462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H24O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.17254462 22 3 0 3 0 0 0 0 1 -1