ethyl 4-ethoxy-2,2-dihydroxy-3-oxobutanoate

• ChemBase ID: 77403
• Molecular Formular: C8H14O6
• Molecular Mass: 206.19316
• Monoisotopic Mass: 206.07903817
• SMILES: O(CC)C(=O)C(O)(C(=O)COCC)O
• Canonical SMILES: CCOCC(=O)C(C(=O)OCC)(O)O
• InChI: InChI=1S/C8H14O6/c1-3-13-5-6(9)8(11,12)7(10)14-4-2/h11-12H,3-5H2,1-2H3
• InChIKey: KGONDGXOOBNYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxy-2,2-dihydroxy-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-ethoxy-2,2-dihydroxy-3-oxobutanoate
• Synonyms: Ethyl 2,2-dihydroxy-4-ethoxy-3-oxobutanoate

Database IDs

• MDL Number: MFCD09864850
• PubChem SID: 162042276
• PubChem CID: 26370137

CALCULATED PROPERTIES

• Acid pKa: 7.7762127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.071047544
• LogD (pH = 7.4): -0.2216164
• Log P: -0.06875661
• Molar Refractivity: 46.1392 cm^3
• Polarizability: 18.454937 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant