3-ethoxyspiro[3.5]nonan-1-one

• ChemBase ID: 279103
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C12(C(=O)CC1OCC)CCCCC2
• Canonical SMILES: CCOC1CC(=O)C21CCCCC2
• InChI: InChI=1S/C11H18O2/c1-2-13-10-8-9(12)11(10)6-4-3-5-7-11/h10H,2-8H2,1H3
• InChIKey: PZBLIJIHGZFOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyspiro[3.5]nonan-1-one
• IUPAC Traditional name: 3-ethoxyspiro[3.5]nonan-1-one
• Synonyms: 3-ethoxyspiro[3.5]nonan-1-one

Database IDs

• MDL Number: MFCD20233593
• PubChem SID: 164335013
• PubChem CID: 54595141

CALCULATED PROPERTIES

• Acid pKa: 17.015486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4930685
• LogD (pH = 7.4): 2.4930685
• Log P: 2.4930685
• Molar Refractivity: 50.983 cm^3
• Polarizability: 20.296827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%