3,3,5-trimethylcyclohexane-1-carbonitrile

• ChemBase ID: 248417
• Molecular Formular: C10H17N
• Molecular Mass: 151.24868
• Monoisotopic Mass: 151.13609955
• SMILES: N#CC1CC(CC(C1)C)(C)C
• Canonical SMILES: N#CC1CC(C)CC(C1)(C)C
• InChI: InChI=1S/C10H17N/c1-8-4-9(7-11)6-10(2,3)5-8/h8-9H,4-6H2,1-3H3
• InChIKey: CVBCTLYWLHEJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 3,3,5-trimethylcyclohexane-1-carbonitrile
• Synonyms: 3,3,5-trimethylcyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD11641464
• PubChem SID: 164304327
• PubChem CID: 43316785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8221908
• LogD (pH = 7.4): 2.8221908
• Log P: 2.8221908
• Molar Refractivity: 46.3975 cm^3
• Polarizability: 18.27094 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%