2-cyano-3,3-dimethyl-4-oxopentanoic acid

• ChemBase ID: 120393
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(C(C(=O)C)(C)C)(C(=O)O)C#N
• Canonical SMILES: N#CC(C(C(=O)C)(C)C)C(=O)O
• InChI: InChI=1S/C8H11NO3/c1-5(10)8(2,3)6(4-9)7(11)12/h6H,1-3H3,(H,11,12)
• InChIKey: HIDHGDMDEGNMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3,3-dimethyl-4-oxopentanoic acid
• IUPAC Traditional name: 2-cyano-3,3-dimethyl-4-oxopentanoic acid
• Synonyms: 2-cyano-3,3-dimethyl-4-oxopentanoic acid

Database IDs

• PubChem SID: 162214746
• PubChem CID: 2771873

CALCULATED PROPERTIES

• Acid pKa: 2.841199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7820613
• LogD (pH = 7.4): -2.6677077
• Log P: 0.8227709
• Molar Refractivity: 41.4346 cm^3
• Polarizability: 15.987074 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true