2,2-dimethyloxane-4-carboxylic acid

• ChemBase ID: 119164
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C1CC(OCC1)(C)C)O
• Canonical SMILES: OC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C8H14O3/c1-8(2)5-6(7(9)10)3-4-11-8/h6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: GRROPKFZKZZTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyloxane-4-carboxylic acid
• Synonyms: 2,2-dimethyltetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• CAS Number: 52916-16-2
• MDL Number: MFCD00778596
• PubChem SID: 162107344
• PubChem CID: 3337663

CALCULATED PROPERTIES

• Acid pKa: 4.6019216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.053965364
• LogD (pH = 7.4): -1.8300142
• Log P: 0.89481175
• Molar Refractivity: 40.4514 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Rare Derivatives of Natural Compounds