3-methylcyclopentane-1,2,4-trione

• ChemBase ID: 83617
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: O=C1C(=O)CC(=O)C1C
• Canonical SMILES: O=C1CC(=O)C(C1=O)C
• InChI: InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3
• InChIKey: FUWXZDKUAHOVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentane-1,2,4-trione
• IUPAC Traditional name: 3-methylcyclopentane-1,2,4-trione
• Synonyms: 2-Methyl-1,3,4-trioxocyclopentane; 3-Methylcyclopentane-1,2,4-trione

Database IDs

• CAS Number: 4505-54-8
• MDL Number: MFCD00038543
• PubChem SID: 162070734
• PubChem CID: 20594

CALCULATED PROPERTIES

• Acid pKa: 0.39695498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.395248
• LogD (pH = 7.4): -2.9537435
• Log P: 1.2759138
• Molar Refractivity: 29.7109 cm^3
• Polarizability: 11.371831 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant