3-methoxy-3-oxopropanoic acid

• ChemBase ID: 288240
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: O=C(O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)O
• InChI: InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
• InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-3-oxopropanoic acid
• IUPAC Traditional name: 3-methoxy-3-oxopropanoic acid
• Synonyms: 3-Methoxy-3-oxopropanoic acid

Database IDs

• CAS Number: 16695-14-0
• MDL Number: MFCD00667796
• PubChem SID: 180673771
• PubChem CID: 538366

CALCULATED PROPERTIES

• Acid pKa: 3.7182906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9663588
• LogD (pH = 7.4): -3.483235
• Log P: -0.1852232
• Molar Refractivity: 23.7569 cm^3
• Polarizability: 9.602581 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%