1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

• ChemBase ID: 167293
• Molecular Formular: C25H39NO5
• Molecular Mass: 433.58086
• Monoisotopic Mass: 433.28282335
• SMILES: c1c(ccc(c1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
• InChIKey: RYOKCHIAMHPMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
• Synonyms: 2-(Acetylamino)-2-[2-(4-octylphenyl)ethyl]propanedioic Acid 1,3-Diethyl Ester; Diethyl 2-(Acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate; Diethyl 2-Acetamido-2-[2-(4-octylphenylethyl)malonate

Database IDs

• CAS Number: 162358-08-9
• PubChem SID: 162261426
• PubChem CID: 9845753

CALCULATED PROPERTIES

• Acid pKa: 11.666155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.830156
• LogD (pH = 7.4): 5.8301353
• Log P: 5.830156
• Molar Refractivity: 121.6442 cm^3
• Polarizability: 47.97979 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 57-58°C