bicyclo[6.1.0]nonane-9-carboxylic acid

• ChemBase ID: 91374
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: OC(=O)C1C2C1CCCCCC2
• Canonical SMILES: OC(=O)C1C2C1CCCCCC2
• InChI: InChI=1S/C10H16O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h7-9H,1-6H2,(H,11,12)
• InChIKey: XUKCHICEVHGMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[6.1.0]nonane-9-carboxylic acid
• IUPAC Traditional name: bicyclo[6.1.0]nonane-9-carboxylic acid
• Synonyms: Bicyclo[6.1.0]nonane-9-carboxylic acid

Database IDs

• MDL Number: MFCD04038977
• PubChem SID: 162078073
• PubChem CID: 301545

CALCULATED PROPERTIES

• Acid pKa: 4.7934785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6612366
• LogD (pH = 7.4): -0.11356672
• 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

Safety Information

• Storage Warning: Irritant