1-propoxycyclohexane-1-carbonitrile

• ChemBase ID: 237636
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: N#CC1(OCCC)CCCCC1
• Canonical SMILES: CCCOC1(CCCCC1)C#N
• InChI: InChI=1S/C10H17NO/c1-2-8-12-10(9-11)6-4-3-5-7-10/h2-8H2,1H3
• InChIKey: ZPGLDGYRWLKQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propoxycyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-propoxycyclohexane-1-carbonitrile
• Synonyms: 1-propoxycyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD22369984
• PubChem SID: 164293546
• PubChem CID: 71755970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5672297
• LogD (pH = 7.4): 2.5672297
• Log P: 2.5672297
• Molar Refractivity: 48.403 cm^3
• Polarizability: 18.951778 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%