(2S)-4-methoxy-2-methyl-4-oxobutanoic acid

• ChemBase ID: 796512
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)([C@H](CC(=O)OC)C)O
• Canonical SMILES: C[C@H](C(=O)O)CC(=O)OC
• InChI: InChI=1S/C6H10O4/c1-4(6(8)9)3-5(7)10-2/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: UVQYBUYGFBXQGO-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methoxy-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-4-methoxy-2-methyl-4-oxobutanoic acid
• Synonyms: (S)-4-Methoxy-2-Methyl-4-oxobutanoic acid

Database IDs

• CAS Number: 111266-27-4

CALCULATED PROPERTIES

• Acid pKa: 4.1664896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0600524
• LogD (pH = 7.4): -2.7655778
• 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

Product Information

• Purity: 97%