2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid

• ChemBase ID: 248261
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: C(C(=O)O)(C(=O)OC)Cc1occc1
• Canonical SMILES: COC(=O)C(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C9H10O5/c1-13-9(12)7(8(10)11)5-6-3-2-4-14-6/h2-4,7H,5H2,1H3,(H,10,11)
• InChIKey: VMSVVOJCJXFXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
• Synonyms: 2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid

Database IDs

• PubChem SID: 164304171
• PubChem CID: 71758427

CALCULATED PROPERTIES

• Acid pKa: 3.8994217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.765778
• LogD (pH = 7.4): -2.3734152
• Log P: 0.8404749
• Molar Refractivity: 45.5723 cm^3
• Polarizability: 17.840834 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%