1,3-diethyl 2-methyl-2-propylpropanedioate

• ChemBase ID: 167353
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCCC(C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)(C(=O)OCC)C
• InChI: InChI=1S/C11H20O4/c1-5-8-11(4,9(12)14-6-2)10(13)15-7-3/h5-8H2,1-4H3
• InChIKey: DTHLCPJSRSNVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-methyl-2-propylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-methyl-2-propylpropanedioate
• Synonyms: Methylpropyl-malonic Acid Diethyl Ester; Diethyl Methylpropylmalonate; Diethyl 2-Methyl-2-propylmalonate

Database IDs

• CAS Number: 55898-43-6
• PubChem SID: 162261486
• PubChem CID: 41654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6624246
• LogD (pH = 7.4): 2.6624246
• Log P: 2.6624246
• Molar Refractivity: 56.3007 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil