5-tert-butyl-4-(hydroxymethyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 14525
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: c1(c(oc(c1C(=O)O)C)C(C)(C)C)CO
• Canonical SMILES: OCc1c(C(=O)O)c(oc1C(C)(C)C)C
• InChI: InChI=1S/C11H16O4/c1-6-8(10(13)14)7(5-12)9(15-6)11(2,3)4/h12H,5H2,1-4H3,(H,13,14)
• InChIKey: FDSKGVGFTCCVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-tert-Butyl-4-hydroxymethyl-2-methyl-furan-3-carboxylic acid

Database IDs

• CAS Number: 462068-43-5
• MDL Number: MFCD02737949
• PubChem SID: 160977832
• PubChem CID: 601774

CALCULATED PROPERTIES

• Acid pKa: 4.091654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24663286
• LogD (pH = 7.4): -1.4358237
• Log P: 1.6683432
• Molar Refractivity: 56.3366 cm^3
• Polarizability: 21.097227 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false