ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate

• ChemBase ID: 108009
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCOC(=O)C(C#N)C1=CCCCC1
• Canonical SMILES: CCOC(=O)C(C1=CCCCC1)C#N
• InChI: InChI=1S/C11H15NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h6,10H,2-5,7H2,1H3
• InChIKey: IJVCBKDAQOGJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(cyclohex-1-en-1-yl)acetate
• Synonyms: ETHYL-α-1-CYCLOHEXENYLCYANOACETATE

Database IDs

• PubChem SID: 162106122
• PubChem CID: 12598275

CALCULATED PROPERTIES

• Acid pKa: 15.140841
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9685082
• LogD (pH = 7.4): 1.9685082
• Log P: 1.9685082
• Molar Refractivity: 54.0597 cm^3
• Polarizability: 20.63378 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205737

MP Biomedicals Rare Chemical collection