4-tert-butylcyclohexane-1-carbonitrile

• ChemBase ID: 282701
• Molecular Formular: C11H19N
• Molecular Mass: 165.27526
• Monoisotopic Mass: 165.15174961
• SMILES: N#CC1CCC(C(C)(C)C)CC1
• Canonical SMILES: N#CC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C11H19N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-7H2,1-3H3
• InChIKey: UWGIZGGCJCFYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-tert-butylcyclohexane-1-carbonitrile
• Synonyms: 4-tert-butylcyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD11641478
• PubChem SID: 180668232
• PubChem CID: 12162984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2667594
• LogD (pH = 7.4): 3.2667594
• Log P: 3.2667594
• Molar Refractivity: 50.9985 cm^3
• Polarizability: 20.116526 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%