2,2,5,5-tetramethylcyclohexane-1,4-dione

• ChemBase ID: 304300
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1C(C(=O)CC(C1=O)(C)C)(C)C
• Canonical SMILES: O=C1CC(C)(C)C(=O)CC1(C)C
• InChI: InChI=1S/C10H16O2/c1-9(2)5-8(12)10(3,4)6-7(9)11/h5-6H2,1-4H3
• InChIKey: OTQZSPVHJYLKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethylcyclohexane-1,4-dione
• IUPAC Traditional name: 2,2,5,5-tetramethylcyclohexane-1,4-dione
• Synonyms: 2,2,5,5-Tetramethylcyclohexane-1,4-dione

Database IDs

• CAS Number: 86838-54-2

CALCULATED PROPERTIES

• Acid pKa: 18.147192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5069778
• LogD (pH = 7.4): 2.5069778
• Log P: 2.5069778
• Molar Refractivity: 47.0398 cm^3
• Polarizability: 18.565256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder