2-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

• ChemBase ID: 117787
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C(=O)(NCCC1=CCCCC1)CCl
• Canonical SMILES: ClCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C10H16ClNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H,12,13)
• InChIKey: OASLXHHQSIFPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-(2-cyclohex-1-en-1-ylethyl)acetamide; 2-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD01337990
• PubChem SID: 162102564
• PubChem CID: 3150917

CALCULATED PROPERTIES

• Log P: 1.8060503
• Molar Refractivity: 55.3888 cm^3
• Polarizability: 21.216408 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.527172
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8060503
• LogD (pH = 7.4): 1.80605

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Partition Coefficient: 1.329
• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%; 95+%