5363741 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 13 3 4 8 9 6 10 15 5 16 17 7 18 19 7 11 20 21 22 23 24 25 26 27 12 28 29 30 13 31 14 32 33 34 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 2 6 10 15 3 1 10 3 28 12 31 13 2 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 3.866 3 3.866 3 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 5.5981 4.403 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 6.135 5.5981 5.269 5.9081 6.135 5.2881 2.5 -1 -0.5 -2 -2.5 -1 -2 -1 -0.134 0.5 -0.5 1 2 2.5 -0.19 -1.8923 -2.5826 -2.975 -2.975 -2.5826 -1.8923 -0.38 -1 -1.62 0.176 0.403 -0.444 0.81 -0.81 0.12 0.69 1.9631 2.81 3.0369 3 3 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 271 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000300000000000000000000000001A00000000000F048080000200000000008802A05200000000002000000808000000480000020001000000000080000801830080C00F80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(2,2-dimethyl-6-methylene-cyclohexyl)but-3-en-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(2,2-dimethyl-6-methylenecyclohexyl)-3-buten-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(2,2-dimethyl-6-methylidene-cyclohexyl)but-3-en-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4-(2,2-dimethyl-6-methylene-cyclohexyl)but-3-en-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFEOKXHPFMOVRM-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.151415257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H20O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C=CC1C(=C)CCCC1(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)/C=C/C1C(=C)CCCC1(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.151415257 14 1 0 1 1 1 0 0 1 -1