3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 113432
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C12(C(=O)C(C(C1)CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C1)C(C2=O)(C)C
• InChI: InChI=1S/C10H14O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: ORQVWMMEHAPYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 3,3-Dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD03011710
• PubChem SID: 162098026
• PubChem CID: 296629

CALCULATED PROPERTIES

• Acid pKa: 4.251638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9866702
• LogD (pH = 7.4): -0.74105334
• Log P: 2.2566125
• Molar Refractivity: 46.261 cm^3
• Polarizability: 18.320269 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.511

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds