2,3-dihydroxy-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 245838
• Molecular Formular: C5H8O6
• Molecular Mass: 164.11342
• Monoisotopic Mass: 164.03208798
• SMILES: C(C(C(=O)OC)O)(C(=O)O)O
• Canonical SMILES: COC(=O)C(C(C(=O)O)O)O
• InChI: InChI=1S/C5H8O6/c1-11-5(10)3(7)2(6)4(8)9/h2-3,6-7H,1H3,(H,8,9)
• InChIKey: GBJFSZCDZHSAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: 2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
• Synonyms: 2,3-dihydroxy-4-methoxy-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD20642793
• PubChem SID: 164301748
• PubChem CID: 413694

CALCULATED PROPERTIES

• Acid pKa: 3.206105
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9544625
• LogD (pH = 7.4): -5.1272883
• Log P: -1.6829058
• Molar Refractivity: 30.9825 cm^3
• Polarizability: 12.850739 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.684

Product Information

• Purity: 95%