oxane-4,4-dicarboxylic acid

• ChemBase ID: 293135
• Molecular Formular: C7H10O5
• Molecular Mass: 174.1513
• Monoisotopic Mass: 174.05282342
• SMILES: O=C(C1(C(=O)O)CCOCC1)O
• Canonical SMILES: OC(=O)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C7H10O5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H,8,9)(H,10,11)
• InChIKey: LAHAPBJSVSVFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4,4-dicarboxylic acid
• IUPAC Traditional name: oxane-4,4-dicarboxylic acid
• Synonyms: Dihydro-2H-pyran-4,4(3H)-dicarboxylic acid

Database IDs

• CAS Number: 5337-04-2
• MDL Number: MFCD10480216
• PubChem SID: 180678666
• PubChem CID: 219303

CALCULATED PROPERTIES

• Acid pKa: 2.4809327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0388842
• LogD (pH = 7.4): -4.806297
• Log P: -0.054633018
• Molar Refractivity: 37.6126 cm^3
• Polarizability: 14.861136 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%