2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 60167
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: C1C(CC(=O)C(C1=O)CC1C(=O)CC(CC1=O)(C)C)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1CC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h10-11H,5-9H2,1-4H3
• InChIKey: JSCUZLUQVFQIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2,2'-Methylenebis(5,5-dimethylcyclohexane-1,3-dione)

Database IDs

• MDL Number: MFCD00266735
• PubChem SID: 162025908
• PubChem CID: 346140

CALCULATED PROPERTIES

• Acid pKa: 9.926477
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.993616
• LogD (pH = 7.4): 2.9923518
• Log P: 2.9936323
• Molar Refractivity: 78.6744 cm^3
• Polarizability: 30.895807 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false