methyl 2-methoxy-3-oxobutanoate

• ChemBase ID: 292759
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: COC(C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)C)OC
• InChI: InChI=1S/C6H10O4/c1-4(7)5(9-2)6(8)10-3/h5H,1-3H3
• InChIKey: FIUDIMKYHJYCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-3-oxobutanoate
• IUPAC Traditional name: methyl 2-methoxy-3-oxobutanoate
• Synonyms: Methyl 2-methoxy-3-oxobutanoate

Database IDs

• CAS Number: 81114-96-7
• PubChem SID: 180678290
• PubChem CID: 12730856

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.751299
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30570367
• LogD (pH = 7.4): 0.3057035
• Log P: 0.07237035
• Molar Refractivity: 33.3974 cm^3
• Polarizability: 13.4318905 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Product Information

• Purity: 95+%