7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 87149
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: O(C1C2C=CC1C=C2)C(C)(C)C
• Canonical SMILES: CC(OC1C2C=CC1C=C2)(C)C
• InChI: InChI=1S/C11H16O/c1-11(2,3)12-10-8-4-5-9(10)7-6-8/h4-10H,1-3H3
• InChIKey: PTTSCAGWOHYHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: 7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene
• Synonyms: 7-(tert-butoxy)bicyclo[2.2.1]hepta-2,5-diene

Database IDs

• MDL Number: MFCD00082303
• PubChem SID: 162074265
• PubChem CID: 70138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0755873
• LogD (pH = 7.4): 2.0755873
• Log P: 2.0755873
• Molar Refractivity: 52.6055 cm^3
• Polarizability: 19.757114 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true