methyl 2-hydroxy-3-methoxy-2-methylpropanoate

• ChemBase ID: 283007
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C(C(=O)OC)(O)(COC)C
• Canonical SMILES: COCC(C(=O)OC)(O)C
• InChI: InChI=1S/C6H12O4/c1-6(8,4-9-2)5(7)10-3/h8H,4H2,1-3H3
• InChIKey: VOTPXWASQHYOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-methoxy-2-methylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-3-methoxy-2-methylpropanoate
• Synonyms: methyl 2-hydroxy-3-methoxy-2-methylpropanoate

Database IDs

• MDL Number: MFCD16788620
• PubChem SID: 180668538
• PubChem CID: 54595579

CALCULATED PROPERTIES

• Acid pKa: 11.835526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29695323
• LogD (pH = 7.4): -0.29696897
• Log P: -0.29695305
• Molar Refractivity: 34.6171 cm^3
• Polarizability: 13.964547 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.285

Product Information

• Purity: 95%