ethyl 2-cyanopentanoate

• ChemBase ID: 265189
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=O)(C(C#N)CCC)OCC
• Canonical SMILES: CCCC(C(=O)OCC)C#N
• InChI: InChI=1S/C8H13NO2/c1-3-5-7(6-9)8(10)11-4-2/h7H,3-5H2,1-2H3
• InChIKey: MLVRCZPSHCVRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanopentanoate
• IUPAC Traditional name: ethyl 2-cyanopentanoate
• Synonyms: ethyl 2-cyanopentanoate

Database IDs

• MDL Number: MFCD02258621
• PubChem SID: 164321099
• PubChem CID: 249721

CALCULATED PROPERTIES

• Acid pKa: 9.762544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6616337
• LogD (pH = 7.4): 1.6597986
• Log P: 1.6616572
• Molar Refractivity: 41.2613 cm^3
• Polarizability: 16.09388 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%