3,3-dimethylbutanamide

• ChemBase ID: 257758
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C(=O)(CC(C)(C)C)N
• Canonical SMILES: NC(=O)CC(C)(C)C
• InChI: InChI=1S/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)
• InChIKey: LINZZISWCNKFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutanamide
• IUPAC Traditional name: 3,3-dimethylbutanamide
• Synonyms: 3,3-dimethylbutanamide

Database IDs

• MDL Number: MFCD02860385
• PubChem SID: 164313668
• PubChem CID: 219625

CALCULATED PROPERTIES

• Acid pKa: 17.071915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.70188195
• LogD (pH = 7.4): 0.7018824
• Log P: 0.7018824
• Molar Refractivity: 32.7175 cm^3
• Polarizability: 12.988816 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%