7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one

• ChemBase ID: 277377
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(C(=O)C2C1OCC2)(C)C
• Canonical SMILES: O=C1C2CCOC2C1(C)C
• InChI: InChI=1S/C8H12O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5,7H,3-4H2,1-2H3
• InChIKey: IBUYIUUEKIEMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
• IUPAC Traditional name: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
• Synonyms: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one

Database IDs

• MDL Number: MFCD19686432
• PubChem SID: 164333287
• PubChem CID: 53612883

CALCULATED PROPERTIES

• Acid pKa: 16.54734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3357338
• LogD (pH = 7.4): 1.3357338
• Log P: 1.3357338
• Molar Refractivity: 37.0765 cm^3
• Polarizability: 14.784084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%