3-methoxy-2,2-dimethylpropanoic acid

• ChemBase ID: 237025
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(C(=O)O)(COC)(C)C
• Canonical SMILES: COCC(C(=O)O)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2,4-9-3)5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: FLFLSQGRBROAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-methoxy-2,2-dimethylpropanoic acid
• Synonyms: 3-methoxy-2,2-dimethylpropanoic acid

Database IDs

• CAS Number: 64241-78-7
• MDL Number: MFCD10686629
• PubChem SID: 164292935
• PubChem CID: 3017506

CALCULATED PROPERTIES

• Acid pKa: 4.588512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02212403
• LogD (pH = 7.4): -1.7975416
• Log P: 0.93854606
• Molar Refractivity: 32.872 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%