2-chloro-N-(3-ethylpent-1-yn-3-yl)acetamide

• ChemBase ID: 251384
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: C(#C)C(NC(=O)CCl)(CC)CC
• Canonical SMILES: ClCC(=O)NC(C#C)(CC)CC
• InChI: InChI=1S/C9H14ClNO/c1-4-9(5-2,6-3)11-8(12)7-10/h1H,5-7H2,2-3H3,(H,11,12)
• InChIKey: VDOZOTGHVBYQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-ethylpent-1-yn-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-ethylpent-1-yn-3-yl)acetamide
• Synonyms: 2-chloro-N-(1,1-diethylprop-2-ynyl)acetamide

Database IDs

• MDL Number: MFCD07690490
• PubChem SID: 164307294
• PubChem CID: 7131772

CALCULATED PROPERTIES

• Acid pKa: 10.364967
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7010058
• LogD (pH = 7.4): 1.7005942
• Log P: 1.7010111
• Molar Refractivity: 49.801 cm^3
• Polarizability: 19.258299 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%