2,8-dimethylnonane-4,6-dione

• ChemBase ID: 180543
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(C(=O)CC(C)C)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)CC(=O)CC(C)C)C
• InChI: InChI=1S/C11H20O2/c1-8(2)5-10(12)7-11(13)6-9(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: GJMUCDMIIVSROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethylnonane-4,6-dione
• IUPAC Traditional name: 2,8-dimethylnonane-4,6-dione
• Synonyms: Diisovalerylmethane

Database IDs

• CAS Number: 7307-08-6
• PubChem SID: 164236453
• PubChem CID: 581379

CALCULATED PROPERTIES

• Acid pKa: 7.378751
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1866808
• LogD (pH = 7.4): 2.880895
• Log P: 3.192381
• Molar Refractivity: 53.643 cm^3
• Polarizability: 21.132933 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true