ethyl 2-cyano-3-methylpentanoate

• ChemBase ID: 107147
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CCOC(=O)C(C#N)C(C)CC
• Canonical SMILES: CCOC(=O)C(C(CC)C)C#N
• InChI: InChI=1S/C9H15NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h7-8H,4-5H2,1-3H3
• InChIKey: INPSAVANRKDAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-methylpentanoate
• IUPAC Traditional name: ethyl 2-cyano-3-methylpentanoate
• Synonyms: ETHYL α-sec-BUTYLCYANOACETATE

Database IDs

• CAS Number: 7309-45-7
• PubChem SID: 162092950
• PubChem CID: 98123

CALCULATED PROPERTIES

• Acid pKa: 15.15657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9486763
• LogD (pH = 7.4): 1.9486763
• Log P: 1.9486763
• Molar Refractivity: 45.8099 cm^3
• Polarizability: 17.92755 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202730

MP Biomedicals Rare Chemical collection