8-oxobicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 273632
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: C1(=O)C2CC(C(=O)O)CC1CC2
• Canonical SMILES: OC(=O)C1CC2CCC(C1)C2=O
• InChI: InChI=1S/C9H12O3/c10-8-5-1-2-6(8)4-7(3-5)9(11)12/h5-7H,1-4H2,(H,11,12)
• InChIKey: RSGYKULVFGGLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxobicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 8-oxobicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 8-oxobicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD09837131
• PubChem SID: 164329542
• PubChem CID: 18173053

CALCULATED PROPERTIES

• Acid pKa: 4.311914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11978503
• LogD (pH = 7.4): -1.6211019
• Log P: 1.3331854
• Molar Refractivity: 41.8341 cm^3
• Polarizability: 16.493408 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%