7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 113394
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C12(C(=O)CC(C1(C)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)CC1=O
• InChI: InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: WDODWBQJVMBHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: (1S,4R)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 162106886
• PubChem CID: 297888

CALCULATED PROPERTIES

• Acid pKa: 4.2443085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46783376
• LogD (pH = 7.4): -1.2581463
• Log P: 1.7446781
• Molar Refractivity: 46.2092 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: 1.542

Product Information

• Purity: 95+%