4-cyanophenyl 4-ethylcyclohexane-1-carboxylate

• ChemBase ID: 796643
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C1(CCC(CC1)CC)C(=O)Oc1ccc(cc1)C#N
• Canonical SMILES: CCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C16H19NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
• InChIKey: NTTNYGMLOVNUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-ethylcyclohexane-1-carboxylate
• IUPAC Traditional name: 4-cyanophenyl 4-ethylcyclohexane-1-carboxylate
• Synonyms: trans-4-Cyanophenyl 4-ethylcyclohexanecarboxylate

Database IDs

• CAS Number: 149890-38-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.281693
• LogD (pH = 7.4): 4.281693
• Log P: 4.281693
• Molar Refractivity: 73.2638 cm^3
• Polarizability: 28.744522 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%