1,3-diethyl 2-{[4-(2-ethoxy-2-oxoethyl)phenyl]methyl}-2-methylpropanedioate

• ChemBase ID: 167020
• Molecular Formular: C19H26O6
• Molecular Mass: 350.40614
• Monoisotopic Mass: 350.17293855
• SMILES: c1cc(ccc1CC(=O)OCC)CC(C(=O)OCC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)CC(C(=O)OCC)(C(=O)OCC)C
• InChI: InChI=1S/C19H26O6/c1-5-23-16(20)12-14-8-10-15(11-9-14)13-19(4,17(21)24-6-2)18(22)25-7-3/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: AIAVVZYCFNHAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[4-(2-ethoxy-2-oxoethyl)phenyl]methyl}-2-methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[4-(2-ethoxy-2-oxoethyl)phenyl]methyl}-2-methylpropanedioate
• Synonyms: 2-(4-Ethoxycarbonylmethyl-benzyl)-2-methyl-malonic Acid Diethyl Ester; 2-[[4-(2-Ethoxy-2-oxoethyl)phenyl]methyl]-2-methyl-propanedioic Acid 1,3-Diethyl Ester; [[4-(2-Ethoxy-2-oxoethyl)phenyl]methyl]methylpropanedioic Acid Diethyl Ester; 4-(2,2-Dicarboethoxy-propyl)phenylacetic Acid Ethyl Ester

Database IDs

• CAS Number: 223123-63-5
• PubChem SID: 162261153
• PubChem CID: 10498038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4921103
• LogD (pH = 7.4): 3.4921103
• Log P: 3.4921103
• Molar Refractivity: 92.62 cm^3
• Polarizability: 36.590767 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil