2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate

• ChemBase ID: 162147
• Molecular Formular: C25H39NO5
• Molecular Mass: 433.58086
• Monoisotopic Mass: 433.28282335
• SMILES: c1(ccc(cc1)CCCCCCCC)CCC(COC(=O)C)(COC(=O)C)NC(=O)C
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC(NC(=O)C)(COC(=O)C)COC(=O)C
• InChI: InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
• InChIKey: GNDIBYIKXCMJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate
• IUPAC Traditional name: 2-[(acetyloxy)methyl]-2-acetamido-4-(4-octylphenyl)butyl acetate
• Synonyms: 2-Acetoxymethyl-2-acetylamino-4-(4-octylphenyl)acetic Acid Butyl Ester; N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide

Database IDs

• CAS Number: 162358-09-0
• PubChem SID: 162256282
• PubChem CID: 10646445

CALCULATED PROPERTIES

• Acid pKa: 13.163849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.762075
• LogD (pH = 7.4): 4.7620745
• Log P: 4.7620754
• Molar Refractivity: 121.0268 cm^3
• Polarizability: 47.979794 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Off-White Solid