1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

• ChemBase ID: 105146
• Molecular Formular: C10H14O5
• Molecular Mass: 214.21516
• Monoisotopic Mass: 214.08412355
• SMILES: CC12CCC(C)(O1)C(C2C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C(C(=O)O)C2(OC1(C)CC2)C
• InChI: InChI=1S/C10H14O5/c1-9-3-4-10(2,15-9)6(8(13)14)5(9)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: LOIACBOKCRBDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• IUPAC Traditional name: 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• Synonyms: 1,4-DIMETHYLENDOTHALL

Database IDs

• CAS Number: 109282-27-1
• PubChem SID: 162092333
• PubChem CID: 3065928

CALCULATED PROPERTIES

• Acid pKa: 3.7248597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5906212
• LogD (pH = 7.4): -4.574018
• Log P: 0.3741358
• Molar Refractivity: 48.8831 cm^3
• Polarizability: 19.585539 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: RN8221800