4-methoxy-2,2-dimethyl-4-oxobutanoic acid

• ChemBase ID: 294762
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O=C(O)C(C)(C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(C(=O)O)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2,6(9)10)4-5(8)11-3/h4H2,1-3H3,(H,9,10)
• InChIKey: MUXJXSWYXDORJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,2-dimethyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-methoxy-2,2-dimethyl-4-oxobutanoic acid
• Synonyms: 4-Methoxy-2,2-dimethyl-4-oxobutanoic acid

Database IDs

• CAS Number: 54043-71-9
• MDL Number: MFCD16619681
• PubChem SID: 180680293
• PubChem CID: 12602176

CALCULATED PROPERTIES

• Acid pKa: 4.2493367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42569718
• LogD (pH = 7.4): -2.1528766
• Log P: 0.84641165
• Molar Refractivity: 37.3816 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%