2,2-dimethyl-5-oxooxolane-3-carboxylic acid

• ChemBase ID: 119728
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C1(C(OC(=O)C1)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C(O1)(C)C)C(=O)O
• InChI: InChI=1S/C7H10O4/c1-7(2)4(6(9)10)3-5(8)11-7/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: UZBOWOQARWWIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-oxooxolane-3-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-5-oxooxolane-3-carboxylic acid
• Synonyms: 2,2-dimethyl-5-oxotetrahydrofuran-3-carboxylic acid

Database IDs

• PubChem SID: 162108165
• PubChem CID: 101540

CALCULATED PROPERTIES

• Acid pKa: 4.032906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2525609
• LogD (pH = 7.4): -2.9145377
• Log P: 0.22535497
• Molar Refractivity: 35.451 cm^3
• Polarizability: 14.314583 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds