2794844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 9 9 9 10 10 10 7 8 4 5 9 11 8 14 15 7 12 13 7 8 10 16 17 18 19 20 21 22 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 5.4641 3.732 4.5981 2.866 3.732 2.866 4.5981 3.732 3.732 4.269 2.2554 2.654 4.8101 5.2087 4.269 3.112 3.732 4.352 4.352 3.732 3.112 1 1 -1 -0.5 -0.5 1 0.5 0.5 -2 2 -1.31 -0.3923 -1.0826 -1.0826 -0.3923 1.31 -2 -2.62 -2 2 2.62 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 154 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000000000001A00000000000D04808000020000000000080080100000000000000000000001000000000012080000000000000000000001088A00AE00000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylcyclohexane-1,3-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylcyclohexane-1,3-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylcyclohexane-1,3-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylcyclohexane-1,3-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylcyclohexane-1,3-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H12O2/c1-5-3-7(9)6(2)8(10)4-5/h5-6H,3-4H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NUHBWVJGEGULBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.08373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H12O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.17968 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(=O)C(C(=O)C1)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(=O)C(C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 34.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 140.08373 10 0 0 0 0 0 0 0 1 5