4-methoxy-4-oxobutanoate

• ChemBase ID: 796326
• Molecular Formular: C5H7O4-
• Molecular Mass: 131.10668
• Monoisotopic Mass: 131.0344337
• SMILES: O=C(OC)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)OC
• InChI: InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1
• InChIKey: JDRMYOQETPMYQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-4-oxobutanoate
• IUPAC Traditional name: 4-methoxy-4-oxobutanoate
• Synonyms: Mono-Methyl Succinate

Database IDs

• CAS Number: 3878-55-5

CALCULATED PROPERTIES

• Acid pKa: 4.053938
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7103595
• LogD (pH = 7.4): -3.379909
• Log P: -0.2525889
• Molar Refractivity: 39.1432 cm^3
• Polarizability: 11.2780695 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%