7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 180020
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C(=O)(C12CCC(CC1)C2(C)C)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)CC1
• InChI: InChI=1S/C10H16O2/c1-9(2)7-3-5-10(9,6-4-7)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: ICBQBQPJLPHGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: D-camphoric acid

Database IDs

• CAS Number: 124-83-4
• PubChem SID: 164235930
• PubChem CID: 297894

CALCULATED PROPERTIES

• Acid pKa: 4.7452865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5876034
• LogD (pH = 7.4): -0.18931887
• Log P: 2.4119616
• Molar Refractivity: 45.516 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true