4-(tert-butoxy)-2-cyano-2-methyl-4-oxobutanoic acid

• ChemBase ID: 247572
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C(C(=O)O)(C#N)(CC(=O)OC(C)(C)C)C
• Canonical SMILES: N#CC(C(=O)O)(CC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H15NO4/c1-9(2,3)15-7(12)5-10(4,6-11)8(13)14/h5H2,1-4H3,(H,13,14)
• InChIKey: MIRBMHHZLRQLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-2-cyano-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(tert-butoxy)-2-cyano-2-methyl-4-oxobutanoic acid
• Synonyms: 4-(tert-butoxy)-2-cyano-2-methyl-4-oxobutanoic acid

Database IDs

• PubChem SID: 164303482
• PubChem CID: 71758254

CALCULATED PROPERTIES

• Acid pKa: 2.909435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3943496
• LogD (pH = 7.4): -2.334392
• Log P: 1.1500127
• Molar Refractivity: 51.8837 cm^3
• Polarizability: 20.3793 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%