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

• ChemBase ID: 171951
• Molecular Formular: C10H18O5
• Molecular Mass: 218.24692
• Monoisotopic Mass: 218.11542368
• SMILES: C(=O)(C(C(=O)OCC)(O)C(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(C(C)C)O
• InChI: InChI=1S/C10H18O5/c1-5-14-8(11)10(13,7(3)4)9(12)15-6-2/h7,13H,5-6H2,1-4H3
• InChIKey: DWBHBRAQKJBNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-hydroxy-2-(propan-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-hydroxy-2-isopropylpropanedioate
• Synonyms: Hydroxy(1-methylethyl)-propanedioic Acid Diethyl Ester; Diethyl Isopropyltartronate; Diethyl Hydroxyisopropylmalonate; NSC 157965; Isopropyl-tartronic Acid Diethyl Ester

Database IDs

• CAS Number: 24124-04-7
• PubChem SID: 164227861
• PubChem CID: 292277

CALCULATED PROPERTIES

• Acid pKa: 9.897443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.279372
• LogD (pH = 7.4): 1.2780116
• Log P: 1.2793894
• Molar Refractivity: 53.0703 cm^3
• Polarizability: 21.393724 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - I873570

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