methyl 5-(2-methoxy-2-oxoethyl)furan-2-carboxylate

• ChemBase ID: 256941
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: c1(oc(CC(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C9H10O5/c1-12-8(10)5-6-3-4-7(14-6)9(11)13-2/h3-4H,5H2,1-2H3
• InChIKey: YWTRYDAONUXRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methoxy-2-oxoethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-methoxy-2-oxoethyl)furan-2-carboxylate
• Synonyms: methyl 5-(2-methoxy-2-oxoethyl)-2-furoate

Database IDs

• MDL Number: MFCD11099528
• PubChem SID: 164312851
• PubChem CID: 14289552

CALCULATED PROPERTIES

• Acid pKa: 19.31344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74061286
• LogD (pH = 7.4): 0.74061286
• Log P: 0.74061286
• Molar Refractivity: 46.4284 cm^3
• Polarizability: 18.054518 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%