ethyl 3-(5-methylfuran-2-yl)-3-oxopropanoate

• ChemBase ID: 275935
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(oc(cc1)C)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(o1)C
• InChI: InChI=1S/C10H12O4/c1-3-13-10(12)6-8(11)9-5-4-7(2)14-9/h4-5H,3,6H2,1-2H3
• InChIKey: YTFKXSDOXXHURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-methylfuran-2-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(5-methylfuran-2-yl)-3-oxopropanoate
• Synonyms: ethyl 3-(5-methylfuran-2-yl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD10693757
• PubChem SID: 164331845
• PubChem CID: 12823928

CALCULATED PROPERTIES

• Acid pKa: 9.565393
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1855944
• LogD (pH = 7.4): 1.1826763
• Log P: 1.1856318
• Molar Refractivity: 49.8632 cm^3
• Polarizability: 19.059519 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%