spiro[2.4]heptane-1-carboxylic acid

• ChemBase ID: 286036
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C12(C(C1)C(=O)O)CCCC2
• Canonical SMILES: OC(=O)C1CC21CCCC2
• InChI: InChI=1S/C8H12O2/c9-7(10)6-5-8(6)3-1-2-4-8/h6H,1-5H2,(H,9,10)
• InChIKey: XYWFMXZFOVJDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.4]heptane-1-carboxylic acid
• IUPAC Traditional name: spiro[2.4]heptane-1-carboxylic acid
• Synonyms: spiro[2.4]heptane-1-carboxylic acid

Database IDs

• CAS Number: 17202-94-7
• MDL Number: MFCD09864203
• PubChem SID: 180671567
• PubChem CID: 10057580

CALCULATED PROPERTIES

• Acid pKa: 4.6384387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65233094
• LogD (pH = 7.4): -1.1249593
• Log P: 1.5689281
• Molar Refractivity: 36.4664 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%