2,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 84673
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C1C(C(=O)CC(C1)C)C
• Canonical SMILES: CC1CC(=O)C(C(=O)C1)C
• InChI: InChI=1S/C8H12O2/c1-5-3-7(9)6(2)8(10)4-5/h5-6H,3-4H2,1-2H3
• InChIKey: NUHBWVJGEGULBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2,5-dimethylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD00728653
• PubChem SID: 162071789
• PubChem CID: 2794844

CALCULATED PROPERTIES

• Acid pKa: 3.4092789
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14649814
• LogD (pH = 7.4): -0.44277743
• Log P: 1.6509162
• Molar Refractivity: 38.0637 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true