2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione

• ChemBase ID: 128041
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: O=C1C(C(=O)C(C(=O)C1(C)C)C(=O)CC(C)C)(C)C
• Canonical SMILES: CC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C
• InChI: InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3
• InChIKey: YDWYMAHAWHBPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
• IUPAC Traditional name: leptospermone
• Synonyms: Isovaleroylsyncarpic acid; 6-Isovaleryl-2,2,4,4-tetramethyl-1,3,5-cyclohexanetrione; Leptospermone

Database IDs

• CAS Number: 567-75-9
• PubChem SID: 162222357
• PubChem CID: 3083632
• Chemspider ID: 2340805
• Wikipedia Title: Leptospermone

CALCULATED PROPERTIES

• Acid pKa: 3.1857655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4653845
• LogD (pH = 7.4): 2.264095
• Log P: 4.359991
• Molar Refractivity: 71.4559 cm^3
• Polarizability: 27.94532 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true