5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole

C15H17NO — CID 134342654

IUPAC5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole
SMILESCC(C)(C)C1c2ccc(cc2)C1c1cnco1
InChIInChI=1S/C15H17NO/c1-15(2,3)14-11-6-4-10(5-7-11)13(14)12-8-16-9-17-12/h4-9,13-14H,1-3H3
InChIKeyGJSCEMGXXLFPNH-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.95
Rot. Bonds1

About 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole

5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole (PubChem CID 134342654) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole
PubChem CID134342654
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole
SMILESCC(C)(C)C1c2ccc(cc2)C1c1cnco1
InChIInChI=1S/C15H17NO/c1-15(2,3)14-11-6-4-10(5-7-11)13(14)12-8-16-9-17-12/h4-9,13-14H,1-3H3
InChIKeyGJSCEMGXXLFPNH-UHFFFAOYSA-N
XLogP3.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole?
The IUPAC name of 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole (CID 134342654) is 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole.
What is the SMILES notation for 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole?
The canonical SMILES for 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole is CC(C)(C)C1c2ccc(cc2)C1c1cnco1.
What is the InChIKey of 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole?
The InChIKey is GJSCEMGXXLFPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2,3)14-11-6-4-10(5-7-11)13(14)12-8-16-9-17-12/h4-9,13-14H,1-3H3.
What are the key properties of 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole?
5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole has a molecular weight of 227.31 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl)-1,3-oxazole is sourced from PubChem (CID 134342654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).