9-oxobicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 113544
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C1(=O)C2CC(C(=O)O)CC1CCC2
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)C2=O
• InChI: InChI=1S/C10H14O3/c11-9-6-2-1-3-7(9)5-8(4-6)10(12)13/h6-8H,1-5H2,(H,12,13)
• InChIKey: CVPZZAZDFKAPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-Oxo-bicyclo[3.3.1]nonane-3-carboxylic acid; 9-oxobicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• CAS Number: 63242-00-2
• MDL Number: MFCD08447209
• PubChem SID: 162106950
• PubChem CID: 3258066

CALCULATED PROPERTIES

• Acid pKa: 4.4090853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65454787
• LogD (pH = 7.4): -1.1032277
• Log P: 1.7777541
• Molar Refractivity: 46.4351 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

• Melting Point: 129 - 131°C
• Partition Coefficient: 0.691
• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%; 95+%