6-oxospiro[3.3]heptane-2,2-dicarboxylic acid

• ChemBase ID: 281374
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: C1(C(=O)O)(C(=O)O)CC2(C1)CC(=O)C2
• Canonical SMILES: O=C1CC2(C1)CC(C2)(C(=O)O)C(=O)O
• InChI: InChI=1S/C9H10O5/c10-5-1-8(2-5)3-9(4-8,6(11)12)7(13)14/h1-4H2,(H,11,12)(H,13,14)
• InChIKey: DQCDFXIUPJNZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxospiro[3.3]heptane-2,2-dicarboxylic acid
• IUPAC Traditional name: 6-oxospiro[3.3]heptane-2,2-dicarboxylic acid
• Synonyms: 6-oxospiro[3.3]heptane-2,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD09754283
• PubChem SID: 180666905
• PubChem CID: 33699005

CALCULATED PROPERTIES

• Acid pKa: 2.469324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8895016
• LogD (pH = 7.4): -4.773839
• Log P: 0.13741733
• Molar Refractivity: 43.326 cm^3
• Polarizability: 17.181942 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.515

Product Information

• Purity: 95%