2-chloro-N-(6-methylheptan-2-yl)acetamide

• ChemBase ID: 251754
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: C(=O)(NC(CCCC(C)C)C)CCl
• Canonical SMILES: ClCC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C10H20ClNO/c1-8(2)5-4-6-9(3)12-10(13)7-11/h8-9H,4-7H2,1-3H3,(H,12,13)
• InChIKey: AHRHYMHJGCHFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methylheptan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-methylheptan-2-yl)acetamide
• Synonyms: 2-chloro-N-(1,5-dimethylhexyl)acetamide

Database IDs

• MDL Number: MFCD00085733
• PubChem SID: 164307664
• PubChem CID: 4549208

CALCULATED PROPERTIES

• Acid pKa: 13.671742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.647362
• LogD (pH = 7.4): 2.6473618
• Log P: 2.647362
• Molar Refractivity: 56.1588 cm^3
• Polarizability: 22.182608 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%