3-methoxy-2,2-dimethyl-3-oxopropanoic acid

• ChemBase ID: 294108
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: COC(=O)C(C)(C)C(=O)O
• Canonical SMILES: COC(=O)C(C(=O)O)(C)C
• InChI: InChI=1S/C6H10O4/c1-6(2,4(7)8)5(9)10-3/h1-3H3,(H,7,8)
• InChIKey: ZFYWXMJNWOVLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,2-dimethyl-3-oxopropanoic acid
• IUPAC Traditional name: 3-methoxy-2,2-dimethyl-3-oxopropanoic acid
• Synonyms: 3-Methoxy-2,2-dimethyl-3-oxopropanoic acid

Database IDs

• CAS Number: 13051-21-3
• PubChem SID: 180679639
• PubChem CID: 13881928

CALCULATED PROPERTIES

• Acid pKa: 3.9841626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61091554
• LogD (pH = 7.4): -2.254306
• Log P: 0.91377735
• Molar Refractivity: 32.8324 cm^3
• Polarizability: 13.200509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%