228307 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 5 6 12 4 13 14 7 9 15 10 11 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 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 2 3 5 6 12 3 1 4 3 7 9 15 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 5.4641 3.732 2.866 2.866 3.732 4.5981 3.732 4.5981 2 4.5981 2.866 4.4682 2.654 2.2554 2.866 3.732 5.2087 4.8101 3.3335 4.1306 1.69 1.4631 2.31 4.9081 5.135 4.2881 3.176 2.3291 2.556 -1.75 0.25 -0.25 -1.25 1.25 -0.25 -1.75 -1.25 -1.75 1.75 1.75 0.675 0.3326 -0.3577 -2.1 1.87 -0.3577 0.3326 -2.225 -2.225 -1.2131 -2.06 -2.2869 1.2131 2.06 2.2869 2.2869 2.06 1.2131 3 3 2 4 12 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000300000000000000000000000001A00000000000D048080000200000000000800801000000000000000000000010000000000120000000000000000000000010888C08E80000000000000000000040000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-isopropyl-5-methyl-cyclohexanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-5-propan-2-yl-1-cyclohexanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-5-propan-2-ylcyclohexan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methyl-5-propan-2-yl-cyclohexan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-isopropyl-5-methyl-cyclohexanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H18O/c1-7(2)9-4-8(3)5-10(11)6-9/h7-9H,4-6H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MCSPKYAHSDBQAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.135765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H18O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.24932 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(CC(=O)C1)C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(CC(=O)C1)C(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.135765 11 2 0 2 0 0 0 0 1 3