methyl 2-methyl-3-oxobutanoate

• ChemBase ID: 235277
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(C(=O)OC)(C(=O)C)C
• Canonical SMILES: COC(=O)C(C(=O)C)C
• InChI: InChI=1S/C6H10O3/c1-4(5(2)7)6(8)9-3/h4H,1-3H3
• InChIKey: NDTWZHURUDSPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-oxobutanoate
• IUPAC Traditional name: methyl 2-methyl-3-oxobutanoate
• Synonyms: methyl 2-methyl-3-oxobutanoate

Database IDs

• MDL Number: MFCD00233100
• PubChem SID: 164291187
• PubChem CID: 86508

CALCULATED PROPERTIES

• Acid pKa: 10.831747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9207199
• LogD (pH = 7.4): 0.9205625
• Log P: 0.6873886
• Molar Refractivity: 31.8825 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%