68240 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 6 6 6 6 6 6 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 10 11 12 12 2 2 2 2 2 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 5.4641 3.732 5.4641 2 3.732 2 4.5981 3.732 4.5981 2.866 3.732 2.866 1 2 -1 1 -2 -1 0.5 1 -0.5 0.5 -1 -0.5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 243 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100603800000000000000000000000000000000000000300000000000000000000000000A00000000000804008000000000000000080080100000000000000000000001000000000012080000000000000000000001090A002000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-hexone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-hexone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-hexone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-hexone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-hexone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2,3,4,5,6-triquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PKRGYJHUXHCUCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.96948772 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.96948772 12 0 0 0 0 0 0 0 1 -1