6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C11H14O — CID 67654131

IUPAC6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCC(C)(C)c1cc2ccc1OC2
InChIInChI=1S/C11H14O/c1-11(2,3)9-6-8-4-5-10(9)12-7-8/h4-6H,7H2,1-3H3
InChIKeyNSVNGGVYSNNLFF-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.88
Rot. Bonds

About 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 67654131) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Name6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID67654131
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCC(C)(C)c1cc2ccc1OC2
InChIInChI=1S/C11H14O/c1-11(2,3)9-6-8-4-5-10(9)12-7-8/h4-6H,7H2,1-3H3
InChIKeyNSVNGGVYSNNLFF-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 67654131) is 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is CC(C)(C)c1cc2ccc1OC2.
What is the InChIKey of 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is NSVNGGVYSNNLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-11(2,3)9-6-8-4-5-10(9)12-7-8/h4-6H,7H2,1-3H3.
What are the key properties of 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 162.23 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 67654131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).