1,3-diethyl 2-(benzyloxy)-2-(propan-2-yl)propanedioate

• ChemBase ID: 171864
• Molecular Formular: C17H24O5
• Molecular Mass: 308.36946
• Monoisotopic Mass: 308.16237387
• SMILES: C(=O)(C(C(=O)OCC)(OCc1ccccc1)C(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H24O5/c1-5-20-15(18)17(13(3)4,16(19)21-6-2)22-12-14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: LRMLTYOJCFBKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(benzyloxy)-2-(propan-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(benzyloxy)-2-isopropylpropanedioate
• Synonyms: 2-(1-Methylethyl)-2-(phenylmethoxy)-propanedioic Acid 1,3-Diethyl Ester; (Benzyloxy)isopropyl-malonic Acid Diethyl Ester; Diethyl Isopropylbenzyloxymalonate; NSC 154711; 2-Isopropyl-2-(benzyloxy)-propanedioic Acid 1,3-Diethyl Ester

Database IDs

• CAS Number: 24124-03-6
• PubChem SID: 164227774
• PubChem CID: 90367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.646989
• LogD (pH = 7.4): 3.646989
• Log P: 3.646989
• Molar Refractivity: 82.4341 cm^3
• Polarizability: 32.817547 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - I824360

Used in the preparation of (+)-Lysergic acid and α-Ergocryptine (E597500).