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

• ChemBase ID: 281173
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C12(CC(C(=O)O)C1)CC(C(=O)O)C2
• Canonical SMILES: OC(=O)C1CC2(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C9H12O4/c10-7(11)5-1-9(2-5)3-6(4-9)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)
• InChIKey: JQZAKMJZYGPUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3057-91-8
• MDL Number: MFCD00610028
• PubChem SID: 180666704
• PubChem CID: 240836

CALCULATED PROPERTIES

• Acid pKa: 3.825637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8618884
• LogD (pH = 7.4): -5.2519827
• Log P: 0.79167265
• Molar Refractivity: 42.7063 cm^3
• Polarizability: 17.009445 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%