3-(1-formylcyclohexyl)propanenitrile

• ChemBase ID: 274503
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N#CCCC1(C=O)CCCCC1
• Canonical SMILES: O=CC1(CCC#N)CCCCC1
• InChI: InChI=1S/C10H15NO/c11-8-4-7-10(9-12)5-2-1-3-6-10/h9H,1-7H2
• InChIKey: ZVVHVOKGEPWABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-formylcyclohexyl)propanenitrile
• IUPAC Traditional name: 3-(1-formylcyclohexyl)propanenitrile
• Synonyms: 3-(1-formylcyclohexyl)propanenitrile

Database IDs

• MDL Number: MFCD18838848
• PubChem SID: 164330413
• PubChem CID: 11182811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.914399
• LogD (pH = 7.4): 1.914399
• Log P: 1.914399
• Molar Refractivity: 47.2682 cm^3
• Polarizability: 18.33316 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%