2-chloro-N-(5-methylhexan-2-yl)acetamide

• ChemBase ID: 251394
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C(=O)(NC(CCC(C)C)C)CCl
• Canonical SMILES: ClCC(=O)NC(CCC(C)C)C
• InChI: InChI=1S/C9H18ClNO/c1-7(2)4-5-8(3)11-9(12)6-10/h7-8H,4-6H2,1-3H3,(H,11,12)
• InChIKey: QXDSXHGCALZLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methylhexan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methylhexan-2-yl)acetamide
• Synonyms: 2-chloro-N-(1,4-dimethylpentyl)acetamide

Database IDs

• MDL Number: MFCD07690527
• PubChem SID: 164307304
• PubChem CID: 16226856

CALCULATED PROPERTIES

• Acid pKa: 13.59219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2027934
• LogD (pH = 7.4): 2.2027931
• Log P: 2.2027934
• Molar Refractivity: 51.5578 cm^3
• Polarizability: 20.3464 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%