2-[(4-oxopentyl)oxy]benzamide

• ChemBase ID: 273410
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(C(=O)N)c(OCCCC(=O)C)cccc1
• Canonical SMILES: CC(=O)CCCOc1ccccc1C(=O)N
• InChI: InChI=1S/C12H15NO3/c1-9(14)5-4-8-16-11-7-3-2-6-10(11)12(13)15/h2-3,6-7H,4-5,8H2,1H3,(H2,13,15)
• InChIKey: XBWOBSUWARVPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxopentyl)oxy]benzamide
• IUPAC Traditional name: 2-[(4-oxopentyl)oxy]benzamide
• Synonyms: 2-[(4-oxopentyl)oxy]benzamide

Database IDs

• MDL Number: MFCD12058665
• PubChem SID: 164329320
• PubChem CID: 43793448

CALCULATED PROPERTIES

• Acid pKa: 13.683327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9994976
• LogD (pH = 7.4): 0.99949783
• Log P: 0.9994976
• Molar Refractivity: 60.6897 cm^3
• Polarizability: 23.132227 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%