2-acetyl-4-methylcyclopent-4-ene-1,3-dione

• ChemBase ID: 184195
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C1(C(=O)C=C(C1=O)C)C(=O)C
• Canonical SMILES: CC(=O)C1C(=O)C=C(C1=O)C
• InChI: InChI=1S/C8H8O3/c1-4-3-6(10)7(5(2)9)8(4)11/h3,7H,1-2H3
• InChIKey: MTOQDDYJTBUKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-4-methylcyclopent-4-ene-1,3-dione
• IUPAC Traditional name: 2-acetyl-4-methylcyclopent-4-ene-1,3-dione

Database IDs

• PubChem SID: 164240105
• PubChem CID: 3739913

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1878136
• Log P: 1.1937658
• Molar Refractivity: 39.6095 cm^3
• Polarizability: 14.761056 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.256618
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1936903

PROPERTIES

Product Information

• Description: 2 Enol (4:3)
• Classification: Derivatives & analogs of Natural Compounds