442381 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 13 16 19 16 5 6 7 20 8 10 21 9 22 23 11 24 25 13 26 27 12 28 29 30 31 32 12 33 16 14 15 34 35 17 18 36 37 38 39 40 41 42 43 44 45 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 20 2 1 5 4 8 10 21 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 2.866 2 3.732 2.866 2.866 2 3.732 3.732 2 2 3.732 2.866 3.732 4.5981 4.5981 2.866 5.4641 3.732 2 3.6022 2.866 1.788 1.3894 4.3426 3.9441 3.9441 4.3426 1.3894 1.788 2.31 1.4631 1.69 4.269 4.8101 5.2087 4.5981 5.7741 6.001 5.1541 4.042 3.1951 3.422 1.38 2 2.62 3 -3.5 -3.5 -0 1 -0.5 -0.5 1.5 -1.5 1.5 -1.5 -2 2.5 3 4 -3 4.5 4.5 -4.5 0.425 1.62 0.0826 -0.6077 -0.6077 0.0826 0.9174 1.6077 -1.3923 -2.0826 2.0369 1.81 0.9631 -1.81 2.4174 3.1077 4.62 3.9631 4.81 5.0369 5.0369 4.81 3.9631 -4.5 -5.12 -4.5 6 6 4 5 20 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000200000000000000000000000001A00000000000D048080020208000004008802A0D2080000000020000000080100004800041200210000100004800008218388C8F08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-1-cyclohexenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4<I>R</I>)-4-[(2<I>R</I>)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4R)-4-[(2R)-6-methyl-4-oxidanylidene-heptan-2-yl]cyclohexene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(1R)-3-keto-1,5-dimethyl-hexyl]cyclohexene-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIWNDLDEVPJIBT-OLZOCXBDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.18819469 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H26O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC 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 2021.10.14 266.18819469 19 2 2 0 0 0 0 0 1 -1