3-cyclohexylpropanamide

• ChemBase ID: 273472
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C(=O)(N)CCC1CCCCC1
• Canonical SMILES: NC(=O)CCC1CCCCC1
• InChI: InChI=1S/C9H17NO/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11)
• InChIKey: FMNWPBFQLPJWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropanamide
• IUPAC Traditional name: 3-cyclohexylpropanamide
• Synonyms: 3-cyclohexylpropanamide

Database IDs

• MDL Number: MFCD03584728
• PubChem SID: 164329382
• PubChem CID: 551691

CALCULATED PROPERTIES

• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.946236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7163833
• LogD (pH = 7.4): 1.716384
• Log P: 1.716384
• Molar Refractivity: 44.8442 cm^3
• Polarizability: 17.784136 Å^3

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%