5-methylbicyclo[3.3.1]nonane-1-carboxylic acid

• ChemBase ID: 261674
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C12(C(=O)O)CC(CCC1)(CCC2)C
• Canonical SMILES: OC(=O)C12CCCC(C2)(CCC1)C
• InChI: InChI=1S/C11H18O2/c1-10-4-2-6-11(8-10,9(12)13)7-3-5-10/h2-8H2,1H3,(H,12,13)
• InChIKey: YIKIESMRPJSYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylbicyclo[3.3.1]nonane-1-carboxylic acid
• IUPAC Traditional name: 5-methylbicyclo[3.3.1]nonane-1-carboxylic acid
• Synonyms: 5-methylbicyclo[3.3.1]nonane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00497987
• PubChem SID: 164317584
• PubChem CID: 727236

CALCULATED PROPERTIES

• Acid pKa: 4.811062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2448988
• LogD (pH = 7.4): 0.4711726
• Log P: 3.0140798
• Molar Refractivity: 50.1694 cm^3
• Polarizability: 20.04532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%