9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid

• ChemBase ID: 263463
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C1(=O)C2CC(C(=O)O)CC1CC=C2
• Canonical SMILES: OC(=O)C1CC2CC=CC(C1)C2=O
• InChI: InChI=1S/C10H12O3/c11-9-6-2-1-3-7(9)5-8(4-6)10(12)13/h1-2,6-8H,3-5H2,(H,12,13)
• InChIKey: SMLQNVSNMBQBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid
• IUPAC Traditional name: 9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid
• Synonyms: 9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid

Database IDs

• MDL Number: MFCD00181000
• PubChem SID: 164319373
• PubChem CID: 2729449

CALCULATED PROPERTIES

• Acid pKa: 4.346626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23479718
• LogD (pH = 7.4): -1.5127299
• Log P: 1.4158324
• Molar Refractivity: 47.5517 cm^3
• Polarizability: 18.071762 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%