(2E)-3-[5-(3-methoxy-3-oxopropyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 250539
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: o1c(/C=C/C(=O)O)ccc1CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ccc(o1)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O5/c1-15-11(14)7-5-9-3-2-8(16-9)4-6-10(12)13/h2-4,6H,5,7H2,1H3,(H,12,13)/b6-4+
• InChIKey: NUIRXLALQFEKIS-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(3-methoxy-3-oxopropyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(3-methoxy-3-oxopropyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(3-methoxy-3-oxopropyl)-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD07352299
• PubChem SID: 164306449
• PubChem CID: 7131214

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2266433
• Log P: 1.1886376
• Molar Refractivity: 56.16 cm^3
• Polarizability: 21.29249 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.348875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94773996

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%