ethyl 2-cyano-2-methylbutanoate

• ChemBase ID: 240592
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(C(=O)OCC)(C#N)(CC)C
• Canonical SMILES: CCOC(=O)C(C#N)(CC)C
• InChI: InChI=1S/C8H13NO2/c1-4-8(3,6-9)7(10)11-5-2/h4-5H2,1-3H3
• InChIKey: FBHDWEJAAFSYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-methylbutanoate
• IUPAC Traditional name: ethyl 2-cyano-2-methylbutanoate
• Synonyms: ethyl 2-cyano-2-methylbutanoate

Database IDs

• MDL Number: MFCD22421776
• PubChem SID: 164296502
• PubChem CID: 12264239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7731029
• LogD (pH = 7.4): 1.7731029
• Log P: 1.7731029
• Molar Refractivity: 41.1613 cm^3
• Polarizability: 16.09388 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%