6-oxospiro[3.3]heptane-2-carboxylic acid

• ChemBase ID: 65314
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C12(CC(C1)C(=O)O)CC(=O)C2
• Canonical SMILES: O=C1CC2(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C8H10O3/c9-6-3-8(4-6)1-5(2-8)7(10)11/h5H,1-4H2,(H,10,11)
• InChIKey: FGDRQRQOJRZARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxospiro[3.3]heptane-2-carboxylic acid
• IUPAC Traditional name: 6-oxospiro[3.3]heptane-2-carboxylic acid
• Synonyms: 6-Oxospiro[3.3]heptane-2-carboxylic acid

Database IDs

• CAS Number: 889944-57-4
• MDL Number: MFCD08436470
• PubChem SID: 162031053
• PubChem CID: 33695230

CALCULATED PROPERTIES

• Acid pKa: 4.1960974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93266916
• LogD (pH = 7.4): -2.6463976
• Log P: 0.38971043
• Molar Refractivity: 37.1078 cm^3
• Polarizability: 14.670486 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.897

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%