5-(ethoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 252010
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: c1(oc(cc1)COCC)C(=O)O
• Canonical SMILES: CCOCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C8H10O4/c1-2-11-5-6-3-4-7(12-6)8(9)10/h3-4H,2,5H2,1H3,(H,9,10)
• InChIKey: WIVYCKXKKLJCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(ethoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(ethoxymethyl)-2-furoic acid

Database IDs

• MDL Number: MFCD04355935
• PubChem SID: 164307920
• PubChem CID: 4682007

CALCULATED PROPERTIES

• Acid pKa: 3.1124225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5154449
• LogD (pH = 7.4): -2.6159618
• Log P: 0.8436612
• Molar Refractivity: 41.8983 cm^3
• Polarizability: 15.844218 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%