2-hydroxy-3-methoxy-2-methylpropanoic acid

• ChemBase ID: 274582
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: C(C(=O)O)(O)(COC)C
• Canonical SMILES: CC(C(=O)O)(COC)O
• InChI: InChI=1S/C5H10O4/c1-5(8,3-9-2)4(6)7/h8H,3H2,1-2H3,(H,6,7)
• InChIKey: LHWVEJYUAGZMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxy-2-methylpropanoic acid
• IUPAC Traditional name: 2-hydroxy-3-methoxy-2-methylpropanoic acid
• Synonyms: 2-hydroxy-3-methoxy-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD16788426
• PubChem SID: 164330492
• PubChem CID: 18000384

CALCULATED PROPERTIES

• Acid pKa: 3.7601492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1835392
• LogD (pH = 7.4): -3.7230787
• Log P: -0.4428471
• Molar Refractivity: 29.848 cm^3
• Polarizability: 11.923472 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.87

Product Information

• Purity: 95%