N-tert-butyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide

• ChemBase ID: 279867
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)NC(C)(C)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-10-6-12(8-17)7-11(2)14(10)19-9-13(18)16-15(3,4)5/h6-8H,9H2,1-5H3,(H,16,18)
• InChIKey: AXQVXOQEAOJEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445001
• PubChem SID: 164335777
• PubChem CID: 7696240

CALCULATED PROPERTIES

• Acid pKa: 14.948088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.503596
• LogD (pH = 7.4): 2.503596
• Log P: 2.503596
• Molar Refractivity: 75.7967 cm^3
• Polarizability: 28.687498 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%