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

C23H40N2O2 — CID 158410069

IUPAC3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole
SMILESCC(C)(C)c1conc1C(C)(C)C.Cc1onc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21NO.C11H19NO/c1-8-9(11(2,3)4)10(13-14-8)12(5,6)7;1-10(2,3)8-7-13-12-9(8)11(4,5)6/h1-7H3;7H,1-6H3
InChIKeyGZEUBRZQYUGMKK-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.85
Rot. Bonds

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

3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole (PubChem CID 158410069) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole.

Molecular Properties

Compound Name3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole
PubChem CID158410069
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole
SMILESCC(C)(C)c1conc1C(C)(C)C.Cc1onc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21NO.C11H19NO/c1-8-9(11(2,3)4)10(13-14-8)12(5,6)7;1-10(2,3)8-7-13-12-9(8)11(4,5)6/h1-7H3;7H,1-6H3
InChIKeyGZEUBRZQYUGMKK-UHFFFAOYSA-N
XLogP6.85
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole?
The IUPAC name of 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole (CID 158410069) is 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole.
What is the SMILES notation for 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole?
The canonical SMILES for 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole is CC(C)(C)c1conc1C(C)(C)C.Cc1onc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole?
The InChIKey is GZEUBRZQYUGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C11H19NO/c1-8-9(11(2,3)4)10(13-14-8)12(5,6)7;1-10(2,3)8-7-13-12-9(8)11(4,5)6/h1-7H3;7H,1-6H3.
What are the key properties of 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole?
3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole has a molecular weight of 376.59 g/mol, XLogP of 6.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-5-methyl-1,2-oxazole;3,4-ditert-butyl-1,2-oxazole is sourced from PubChem (CID 158410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).