bicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 281212
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1(C(=O)O)CC2CC(C1)CCC2
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)C2
• InChI: InChI=1S/C10H16O2/c11-10(12)9-5-7-2-1-3-8(4-7)6-9/h7-9H,1-6H2,(H,11,12)
• InChIKey: XJKUZAYHWMSZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: bicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: bicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD11100967
• PubChem SID: 180666743
• PubChem CID: 557345

CALCULATED PROPERTIES

• Acid pKa: 4.801216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6676823
• LogD (pH = 7.4): -0.106667176
• Log P: 2.4450374
• Molar Refractivity: 45.7419 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.23

Product Information

• Purity: 95%