4-methoxy-3-methyl-4-oxobutanoic acid

• ChemBase ID: 238637
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)(C(CC(=O)O)C)OC
• Canonical SMILES: CC(C(=O)OC)CC(=O)O
• InChI: InChI=1S/C6H10O4/c1-4(3-5(7)8)6(9)10-2/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: QEZMQNIFDRNSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-methoxy-3-methyl-4-oxobutanoic acid
• Synonyms: 4-methoxy-3-methyl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD22375428
• PubChem SID: 164294547
• PubChem CID: 13925570

CALCULATED PROPERTIES

• Acid pKa: 4.2075157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0211776
• LogD (pH = 7.4): -2.7379313
• Log P: 0.29039738
• Molar Refractivity: 32.8806 cm^3
• Polarizability: 13.200509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%