4-(methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid

• ChemBase ID: 287089
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: O=C(C12CCC(CC1)(C(=O)OC)CC2)O
• Canonical SMILES: COC(=O)C12CCC(CC1)(CC2)C(=O)O
• InChI: InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13)
• InChIKey: KBZVAQVEHVGIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid
• Synonyms: 4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid

Database IDs

• CAS Number: 18720-35-9
• MDL Number: MFCD08274673
• PubChem SID: 180672620
• PubChem CID: 11042062

CALCULATED PROPERTIES

• Acid pKa: 4.269237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65370643
• LogD (pH = 7.4): -1.0780766
• Log P: 1.9070978
• Molar Refractivity: 52.0547 cm^3
• Polarizability: 20.8864 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%