9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid

• ChemBase ID: 275354
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1(=O)C2CC(C(=O)O)CC1COC2
• Canonical SMILES: OC(=O)C1CC2COCC(C1)C2=O
• InChI: InChI=1S/C9H12O4/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)
• InChIKey: SARGJTLSEWZNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
• IUPAC Traditional name: 9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
• Synonyms: 9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid

Database IDs

• MDL Number: MFCD19982347
• PubChem SID: 164331264
• PubChem CID: 53621906

CALCULATED PROPERTIES

• Acid pKa: 4.1265516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9913556
• LogD (pH = 7.4): -2.6849883
• Log P: 0.39707258
• Molar Refractivity: 43.6756 cm^3
• Polarizability: 17.243547 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -1.101

Product Information

• Purity: 95%