2-chloro-N-(2-methyl-4-oxopentan-3-yl)acetamide

• ChemBase ID: 252881
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: N(C(C(=O)C)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(=O)C)C(C)C
• InChI: InChI=1S/C8H14ClNO2/c1-5(2)8(6(3)11)10-7(12)4-9/h5,8H,4H2,1-3H3,(H,10,12)
• InChIKey: BBUIXPAPCDMUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-4-oxopentan-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-4-oxopentan-3-yl)acetamide
• Synonyms: N-(1-acetyl-2-methylpropyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD08691206
• PubChem SID: 164308791
• PubChem CID: 16227484

CALCULATED PROPERTIES

• Acid pKa: 10.600505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9945968
• LogD (pH = 7.4): 0.99435747
• Log P: 0.9945998
• Molar Refractivity: 47.241 cm^3
• Polarizability: 18.6371 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%