3-ethoxyspiro[3.3]heptan-1-one

• ChemBase ID: 278616
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12(C(=O)CC1OCC)CCC2
• Canonical SMILES: CCOC1CC(=O)C21CCC2
• InChI: InChI=1S/C9H14O2/c1-2-11-8-6-7(10)9(8)4-3-5-9/h8H,2-6H2,1H3
• InChIKey: PDRJCMWIKNTFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyspiro[3.3]heptan-1-one
• IUPAC Traditional name: 3-ethoxyspiro[3.3]heptan-1-one
• Synonyms: 3-ethoxyspiro[3.3]heptan-1-one

Database IDs

• MDL Number: MFCD20233485
• PubChem SID: 164334526
• PubChem CID: 54594935

CALCULATED PROPERTIES

• Acid pKa: 17.01546
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6039311
• LogD (pH = 7.4): 1.6039311
• Log P: 1.6039311
• Molar Refractivity: 41.781 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%