3-(4-butylcyclohexyl)-3-oxopropanenitrile

• ChemBase ID: 279191
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: N#CCC(=O)C1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCC(CC1)C(=O)CC#N
• InChI: InChI=1S/C13H21NO/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14/h11-12H,2-9H2,1H3
• InChIKey: HOBRPNYQOIFAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butylcyclohexyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-butylcyclohexyl)-3-oxopropanenitrile
• Synonyms: 3-(4-butylcyclohexyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD10690732
• PubChem SID: 164335101
• PubChem CID: 33785554

CALCULATED PROPERTIES

• Acid pKa: 7.791761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7884738
• LogD (pH = 7.4): 3.6429513
• Log P: 3.7906845
• Molar Refractivity: 61.072 cm^3
• Polarizability: 23.858168 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.307

Product Information

• Purity: 95%