3-tert-butyl-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 264077
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O1C2C1CCC(C2)C(C)(C)C
• Canonical SMILES: CC(C1CCC2C(C1)O2)(C)C
• InChI: InChI=1S/C10H18O/c1-10(2,3)7-4-5-8-9(6-7)11-8/h7-9H,4-6H2,1-3H3
• InChIKey: BWERZOKUEPUTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 3-tert-butyl-7-oxabicyclo[4.1.0]heptane
• Synonyms: 3-tert-butyl-7-oxabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD09732963
• PubChem SID: 164319987
• PubChem CID: 12575004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6861475
• LogD (pH = 7.4): 2.6861475
• Log P: 2.6861475
• Molar Refractivity: 45.3002 cm^3
• Polarizability: 18.385763 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%