3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole

C9H17NO — CID 21336451

IUPAC3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(C(C)(C)C)=NO1
InChIInChI=1S/C9H17NO/c1-8(2,3)7-6-9(4,5)11-10-7/h6H2,1-5H3
InChIKeyRKNQJVSQTVQHBD-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.59
Rot. Bonds

About 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole

3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 21336451) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID21336451
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(C(C)(C)C)=NO1
InChIInChI=1S/C9H17NO/c1-8(2,3)7-6-9(4,5)11-10-7/h6H2,1-5H3
InChIKeyRKNQJVSQTVQHBD-UHFFFAOYSA-N
XLogP2.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole (CID 21336451) is 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(C(C)(C)C)=NO1.
What is the InChIKey of 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is RKNQJVSQTVQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2,3)7-6-9(4,5)11-10-7/h6H2,1-5H3.
What are the key properties of 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole?
3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 155.24 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 21336451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).