ethyl 5-[(acetyloxy)methyl]furan-2-carboxylate

• ChemBase ID: 86044
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: o1c(ccc1COC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)COC(=O)C
• InChI: InChI=1S/C10H12O5/c1-3-13-10(12)9-5-4-8(15-9)6-14-7(2)11/h4-5H,3,6H2,1-2H3
• InChIKey: CLVLJVLDCHNKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(acetyloxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(acetyloxy)methyl]furan-2-carboxylate
• Synonyms: ethyl 5-[(acetyloxy)methyl]-2-furoate

Database IDs

• CAS Number: 99187-01-6
• MDL Number: MFCD00068175
• PubChem SID: 162073160
• PubChem CID: 2797254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98755413
• LogD (pH = 7.4): 0.98755413
• Log P: 0.98755413
• Molar Refractivity: 51.0677 cm^3
• Polarizability: 19.869406 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true