bicyclo[2.2.2]octane-1-carboxylic acid

• ChemBase ID: 237804
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12(C(=O)O)CCC(CC1)CC2
• Canonical SMILES: OC(=O)C12CCC(CC1)CC2
• InChI: InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)
• InChIKey: PUNFICOCZAPAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.2]octane-1-carboxylic acid
• IUPAC Traditional name: bicyclo[2.2.2]octane-1-carboxylic acid
• Synonyms: bicyclo[2.2.2]octane-1-carboxylic acid

Database IDs

• CAS Number: 699-55-8
• MDL Number: MFCD00218755
• PubChem SID: 164293714
• PubChem CID: 136534

CALCULATED PROPERTIES

• Acid pKa: 4.683018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3917159
• LogD (pH = 7.4): -0.38614523
• Log P: 2.269464
• Molar Refractivity: 41.0933 cm^3
• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%; 95+%; 97%