ethyl 2-cyano-2-(1-methylcyclohexyl)acetate

• ChemBase ID: 242858
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C(C(=O)OCC)(C#N)C1(C)CCCCC1
• Canonical SMILES: CCOC(=O)C(C1(C)CCCCC1)C#N
• InChI: InChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3
• InChIKey: ROHCCJIABRKISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
• Synonyms: ethyl 2-cyano-2-(1-methylcyclohexyl)acetate

Database IDs

• MDL Number: MFCD19302334
• PubChem SID: 164298768
• PubChem CID: 530301

CALCULATED PROPERTIES

• Acid pKa: 10.57638
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6741312
• LogD (pH = 7.4): 2.673849
• Log P: 2.674135
• Molar Refractivity: 57.6848 cm^3
• Polarizability: 22.715689 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.913

Product Information

• Purity: 95%