1,3-diethyl 2-hydroxypropanedioate

• ChemBase ID: 75056
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: O(C(=O)C(O)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)O
• InChI: InChI=1S/C7H12O5/c1-3-11-6(9)5(8)7(10)12-4-2/h5,8H,3-4H2,1-2H3
• InChIKey: VXZQTXSCMRPKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-hydroxypropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-hydroxypropanedioate
• Synonyms: Diethyl 2-hydroxypropane-1,3-dioate; Diethyl 2-hydroxymalonate

Database IDs

• CAS Number: 13937-08-1
• MDL Number: MFCD04038932
• PubChem SID: 162039974
• PubChem CID: 139648

CALCULATED PROPERTIES

• Acid pKa: 7.801684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42363366
• LogD (pH = 7.4): 0.28060654
• Log P: -0.040871706
• Molar Refractivity: 39.3614 cm^3
• Polarizability: 15.942755 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant