2-(4-formyl-2,6-dimethylphenoxy)-N-(2-methylpropyl)acetamide

• ChemBase ID: 279708
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)NCC(C)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC(=O)NCC(C)C
• InChI: InChI=1S/C15H21NO3/c1-10(2)7-16-14(18)9-19-15-11(3)5-13(8-17)6-12(15)4/h5-6,8,10H,7,9H2,1-4H3,(H,16,18)
• InChIKey: FJSXTKFPRAUMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2-methylpropyl)acetamide
• Synonyms: 2-(4-formyl-2,6-dimethylphenoxy)-N-isobutylacetamide

Database IDs

• MDL Number: MFCD08444801
• PubChem SID: 164335618
• PubChem CID: 7696242

CALCULATED PROPERTIES

• Acid pKa: 15.13478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6939397
• LogD (pH = 7.4): 2.6939397
• Log P: 2.6939397
• Molar Refractivity: 75.7353 cm^3
• Polarizability: 28.687498 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.995

Product Information

• Purity: 95%