6-oxaspiro[2.5]octane-1-carboxylic acid

• ChemBase ID: 286366
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C12(C(C1)C(=O)O)CCOCC2
• Canonical SMILES: OC(=O)C1CC21CCOCC2
• InChI: InChI=1S/C8H12O3/c9-7(10)6-5-8(6)1-3-11-4-2-8/h6H,1-5H2,(H,9,10)
• InChIKey: FGFLMSPWCDFJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxaspiro[2.5]octane-1-carboxylic acid
• IUPAC Traditional name: 6-oxaspiro[2.5]octane-1-carboxylic acid
• Synonyms: 6-oxaspiro[2.5]octane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16744613
• PubChem SID: 180671897
• PubChem CID: 53275726

CALCULATED PROPERTIES

• Acid pKa: 4.375912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8328508
• LogD (pH = 7.4): -2.5854533
• Log P: 0.3210004
• Molar Refractivity: 38.6159 cm^3
• Polarizability: 15.274672 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%