5-(methoxymethyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 251824
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: c1(c(oc(c1)COC)C)C(=O)O
• Canonical SMILES: COCc1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H10O4/c1-5-7(8(9)10)3-6(12-5)4-11-2/h3H,4H2,1-2H3,(H,9,10)
• InChIKey: KBAKQVQWLHAHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxymethyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(methoxymethyl)-2-methylfuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD13679827
• PubChem SID: 164307734
• PubChem CID: 12753105

CALCULATED PROPERTIES

• Acid pKa: 4.1269116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62167144
• LogD (pH = 7.4): -2.3154156
• Log P: 0.76641345
• Molar Refractivity: 42.4219 cm^3
• Polarizability: 15.772199 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%