spiro[2.5]octane-1-carboxylic acid

• ChemBase ID: 237468
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12(C(C1)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)C1CC21CCCCC2
• InChI: InChI=1S/C9H14O2/c10-8(11)7-6-9(7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11)
• InChIKey: MWCFUPYBGQILOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.5]octane-1-carboxylic acid
• IUPAC Traditional name: spiro[2.5]octane-1-carboxylic acid
• Synonyms: spiro[2.5]octane-1-carboxylic acid

Database IDs

• CAS Number: 17202-86-7
• MDL Number: MFCD09864204
• PubChem SID: 164293378
• PubChem CID: 10441897

CALCULATED PROPERTIES

• Acid pKa: 4.7235675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1706377
• LogD (pH = 7.4): -0.6068419
• 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

• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%