5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione

• ChemBase ID: 120180
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1(C(=O)CC(CC1=O)(C)C)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C12H18O3/c1-8(13)4-5-9-10(14)6-12(2,3)7-11(9)15/h9H,4-7H2,1-3H3
• InChIKey: WEKUHYLZXWCHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione
• Synonyms: 5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 162214533
• PubChem CID: 11298769

CALCULATED PROPERTIES

• Acid pKa: 9.440948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8494351
• LogD (pH = 7.4): 1.8455817
• Log P: 1.8494844
• Molar Refractivity: 56.9573 cm^3
• Polarizability: 22.33519 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true