3-(acetyloxy)-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 173220
• Molecular Formular: C7H10O6
• Molecular Mass: 190.1507
• Monoisotopic Mass: 190.04773804
• SMILES: C(C(C(=O)OC)OC(=O)C)C(=O)O
• Canonical SMILES: COC(=O)C(OC(=O)C)CC(=O)O
• InChI: InChI=1S/C7H10O6/c1-4(8)13-5(3-6(9)10)7(11)12-2/h5H,3H2,1-2H3,(H,9,10)
• InChIKey: DQUIKZDAUFIOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: 3-(acetyloxy)-4-methoxy-4-oxobutanoic acid
• Synonyms: 2-(Acetyloxy)butanedioic Acid 1-Methyl Ester; Methyl 2-Acetoxy-3-carboxypropanoate

Database IDs

• CAS Number: 20226-93-1
• PubChem SID: 164229130
• PubChem CID: 11769311

CALCULATED PROPERTIES

• Acid pKa: 3.794904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2337396
• LogD (pH = 7.4): -3.7913373
• Log P: -0.52662194
• Molar Refractivity: 38.7958 cm^3
• Polarizability: 15.964819 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Waxy Solid
• Melting Point: 55-58°C

Safety Information

• Storage Condition: -20°C Freezer