N-(2-oxoheptan-3-yl)acetamide

• ChemBase ID: 65914
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: CCCCC(C(=O)C)NC(=O)C
• Canonical SMILES: CCCCC(C(=O)C)NC(=O)C
• InChI: InChI=1S/C9H17NO2/c1-4-5-6-9(7(2)11)10-8(3)12/h9H,4-6H2,1-3H3,(H,10,12)
• InChIKey: CCAFDOQZXNRZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoheptan-3-yl)acetamide
• IUPAC Traditional name: N-(2-oxoheptan-3-yl)acetamide
• Synonyms: N-(2-Oxoheptan-3-yl)acetamide

Database IDs

• CAS Number: 30057-76-2
• MDL Number: MFCD19685805
• PubChem SID: 162031653
• PubChem CID: 12647157

CALCULATED PROPERTIES

• Acid pKa: 13.642916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9814203
• LogD (pH = 7.4): 0.98142034
• Log P: 0.9814205
• Molar Refractivity: 47.2182 cm^3
• Polarizability: 18.594774 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%