spiro[3.4]octane-2-carboxylic acid

• ChemBase ID: 246862
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1(C(=O)O)CC2(C1)CCCC2
• Canonical SMILES: OC(=O)C1CC2(C1)CCCC2
• InChI: InChI=1S/C9H14O2/c10-8(11)7-5-9(6-7)3-1-2-4-9/h7H,1-6H2,(H,10,11)
• InChIKey: FEWWZRASPPGKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[3.4]octane-2-carboxylic acid
• IUPAC Traditional name: spiro[3.4]octane-2-carboxylic acid
• Synonyms: spiro[3.4]octane-2-carboxylic acid

Database IDs

• MDL Number: MFCD21120399
• PubChem SID: 164302772
• PubChem CID: 23423444

CALCULATED PROPERTIES

• Acid pKa: 4.7310414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1770195
• LogD (pH = 7.4): -0.6002962
• Log P: 2.0134969
• Molar Refractivity: 41.0674 cm^3
• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%