3-(acetyloxy)-4-ethoxy-4-oxobutanoic acid

• ChemBase ID: 43035
• Molecular Formular: C8H12O6
• Molecular Mass: 204.17728
• Monoisotopic Mass: 204.0633881
• SMILES: C(C(C(=O)OCC)OC(=O)C)C(=O)O
• Canonical SMILES: CCOC(=O)C(OC(=O)C)CC(=O)O
• InChI: InChI=1S/C8H12O6/c1-3-13-8(12)6(4-7(10)11)14-5(2)9/h6H,3-4H2,1-2H3,(H,10,11)
• InChIKey: LEYRJIGDJYRCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-4-ethoxy-4-oxobutanoic acid
• IUPAC Traditional name: 3-(acetyloxy)-4-ethoxy-4-oxobutanoic acid
• Synonyms: 3-(Acetyloxy)-4-ethoxy-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08056701
• PubChem SID: 162047798
• PubChem CID: 13991037

CALCULATED PROPERTIES

• Acid pKa: 3.9185607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7576243
• LogD (pH = 7.4): -3.3737173
• Log P: -0.169814
• Molar Refractivity: 43.5444 cm^3
• Polarizability: 17.763334 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%