3-ethoxy-5-oxaspiro[3.4]octan-1-one

• ChemBase ID: 249093
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C12(C(=O)CC1OCC)OCCC2
• Canonical SMILES: CCOC1CC(=O)C21CCCO2
• InChI: InChI=1S/C9H14O3/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h8H,2-6H2,1H3
• InChIKey: GSYAMIGDGVVWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-5-oxaspiro[3.4]octan-1-one
• IUPAC Traditional name: 3-ethoxy-5-oxaspiro[3.4]octan-1-one
• Synonyms: 3-ethoxy-5-oxaspiro[3.4]octan-1-one

Database IDs

• PubChem SID: 164305003
• PubChem CID: 71758661

CALCULATED PROPERTIES

• Acid pKa: 14.226699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93381125
• LogD (pH = 7.4): 0.9338112
• Log P: 0.93381125
• Molar Refractivity: 43.5018 cm^3
• Polarizability: 17.342642 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%