3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole

C21H37N3O2 — CID 160586879

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H18N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h7H,1-6H3;1-6H3
InChIKeyRCMVGFCYHUYRHE-UHFFFAOYSA-N
MW363.55 g/mol
LogP5.93
Rot. Bonds

About 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole

3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole (PubChem CID 160586879) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole
PubChem CID160586879
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H18N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h7H,1-6H3;1-6H3
InChIKeyRCMVGFCYHUYRHE-UHFFFAOYSA-N
XLogP5.93
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

5-Tert-butyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 2745190
5-Tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 58057082
3-(3-Tert-butyl-1,2-oxazol-5-yl)-5-(1,1-diiodoethyl)-1,2,4-oxadiazole
CID 70951645
3-Tert-butyl-5-[5-(5-tert-butyl-1,2-oxazol-3-yl)-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazole
CID 132184076
3-(3-Tert-butyl-1,2-oxazol-5-yl)-5-methyl-1,2,4-oxadiazole;ethane
CID 143894503
3-Tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole
CID 146396034
3-Propan-2-yl-5-[5-(3-propan-2-yl-1,2-oxazol-5-yl)hexan-2-yl]-1,2,4-oxadiazole
CID 155020378
5-Propan-2-yl-3-[5-(3-propan-2-yl-1,2-oxazol-5-yl)hexan-2-yl]-1,2,4-oxadiazole
CID 155129230
3-Cyclohexyl-5-[[4-(3-methyl-1,2-oxazol-5-yl)cyclohexyl]methyl]-1,2,4-oxadiazole
CID 155265605
3-Cyclopropyl-5-[1-[2-(5-propan-2-yl-1,2-oxazol-3-yl)cyclopropyl]propan-2-yl]-1,2,4-oxadiazole
CID 156522726
3,5-Di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole
CID 157548660
3,5-Di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
CID 158266219

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole (CID 160586879) is 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole.
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole?
The InChIKey is RCMVGFCYHUYRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H18N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h7H,1-6H3;1-6H3.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole?
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole has a molecular weight of 363.55 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole is sourced from PubChem (CID 160586879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).