spiro[2.5]octane-6-carboxylic acid

• ChemBase ID: 288663
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: O=C(C1CCC2(CC1)CC2)O
• Canonical SMILES: OC(=O)C1CCC2(CC1)CC2
• InChI: InChI=1S/C9H14O2/c10-8(11)7-1-3-9(4-2-7)5-6-9/h7H,1-6H2,(H,10,11)
• InChIKey: WSLJLPGZOGZIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.5]octane-6-carboxylic acid
• IUPAC Traditional name: spiro[2.5]octane-6-carboxylic acid
• Synonyms: Spiro[2.5]octane-6-carboxylic acid

Database IDs

• CAS Number: 1086399-13-4
• PubChem SID: 180674194
• PubChem CID: 53485539

CALCULATED PROPERTIES

• Acid pKa: 4.731585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.177483
• LogD (pH = 7.4): -0.5998196
• 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

Product Information

• Purity: 95+%