4-(hydroxymethyl)-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid

• ChemBase ID: 210790
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: C1(=C(C(OC1=O)(C)C)CO)C(=O)O
• Canonical SMILES: OCC1=C(C(=O)O)C(=O)OC1(C)C
• InChI: InChI=1S/C8H10O5/c1-8(2)4(3-9)5(6(10)11)7(12)13-8/h9H,3H2,1-2H3,(H,10,11)
• InChIKey: LAKHCBMFXFCQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid
• IUPAC Traditional name: 4-(hydroxymethyl)-5,5-dimethyl-2-oxofuran-3-carboxylic acid

Database IDs

• PubChem SID: 164266700
• PubChem CID: 4837036

CALCULATED PROPERTIES

• Acid pKa: 3.698177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0169673
• LogD (pH = 7.4): -3.5226064
• Log P: -0.21639952
• Molar Refractivity: 42.4354 cm^3
• Polarizability: 16.572348 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds