1,3-diethyl 2-[(5-acetyl-2-ethoxyphenyl)methyl]propanedioate

• ChemBase ID: 191881
• Molecular Formular: C18H24O6
• Molecular Mass: 336.37956
• Monoisotopic Mass: 336.15728849
• SMILES: C(Cc1cc(C(=O)C)ccc1OCC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cc1cc(ccc1OCC)C(=O)C
• InChI: InChI=1S/C18H24O6/c1-5-22-16-9-8-13(12(4)19)10-14(16)11-15(17(20)23-6-2)18(21)24-7-3/h8-10,15H,5-7,11H2,1-4H3
• InChIKey: KSYVBCXVTHIBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(5-acetyl-2-ethoxyphenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(5-acetyl-2-ethoxyphenyl)methyl]propanedioate

Database IDs

• PubChem SID: 164247791
• PubChem CID: 2243194

CALCULATED PROPERTIES

• Acid pKa: 15.096456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0190966
• LogD (pH = 7.4): 3.0190966
• Log P: 2.55243
• Molar Refractivity: 88.9083 cm^3
• Polarizability: 34.722336 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds