methyl 2-acetyl-3-oxobutanoate

• ChemBase ID: 247601
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C(C(=O)OC)(C(=O)C)C(=O)C
• Canonical SMILES: COC(=O)C(C(=O)C)C(=O)C
• InChI: InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
• InChIKey: UHCPCQYUMVLUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetyl-3-oxobutanoate
• IUPAC Traditional name: methyl 2-acetyl-3-oxobutanoate
• Synonyms: methyl 2-acetyl-3-oxobutanoate

Database IDs

• MDL Number: MFCD00042938
• PubChem SID: 164303511
• PubChem CID: 20736

CALCULATED PROPERTIES

• Acid pKa: 4.146181
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.85881054
• LogD (pH = 7.4): -1.6279893
• Log P: 0.2087067
• Molar Refractivity: 37.1508 cm^3
• Polarizability: 14.646735 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.574

Product Information

• Purity: 95%