N-(cyclohexylmethyl)prop-2-enamide

• ChemBase ID: 272635
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C(=O)(NCC1CCCCC1)C=C
• Canonical SMILES: C=CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C10H17NO/c1-2-10(12)11-8-9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,11,12)
• InChIKey: XJKTZVTYQXQHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)prop-2-enamide
• IUPAC Traditional name: N-(cyclohexylmethyl)prop-2-enamide
• Synonyms: N-(cyclohexylmethyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12144949
• PubChem SID: 164328545
• PubChem CID: 14872606

CALCULATED PROPERTIES

• Acid pKa: 16.379099
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0638728
• LogD (pH = 7.4): 2.063963
• Log P: 2.0639641
• Molar Refractivity: 49.7553 cm^3
• Polarizability: 19.386324 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%