N-butylprop-2-enamide

• ChemBase ID: 275736
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C(=O)(C=C)NCCCC
• Canonical SMILES: CCCCNC(=O)C=C
• InChI: InChI=1S/C7H13NO/c1-3-5-6-8-7(9)4-2/h4H,2-3,5-6H2,1H3,(H,8,9)
• InChIKey: YRVUCYWJQFRCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butylprop-2-enamide
• IUPAC Traditional name: N-butylprop-2-enamide
• Synonyms: N-butylprop-2-enamide

Database IDs

• MDL Number: MFCD00080433
• PubChem SID: 164331646
• PubChem CID: 642908

CALCULATED PROPERTIES

• Acid pKa: 16.497025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.273533
• LogD (pH = 7.4): 1.2735791
• Log P: 1.2735797
• Molar Refractivity: 37.8839 cm^3
• Polarizability: 14.58837 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%