3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane

C27H51N3O3 — CID 158399095

IUPAC3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
SMILESCC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.3C2H6/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;3*1-2/h3*4-5H,1-3H3;3*1-2H3
InChIKeyGXWPCWLREBHOOL-UHFFFAOYSA-N
MW465.72 g/mol
LogP8.99
Rot. Bonds

About 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane

3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane (PubChem CID 158399095) has the molecular formula C27H51N3O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
PubChem CID158399095
Molecular FormulaC27H51N3O3
Molecular Weight465.72 g/mol
Exact Mass465.39
IUPAC Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
SMILESCC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.3C2H6/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;3*1-2/h3*4-5H,1-3H3;3*1-2H3
InChIKeyGXWPCWLREBHOOL-UHFFFAOYSA-N
XLogP8.99
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The IUPAC name of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane (CID 158399095) is 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane.
What is the SMILES notation for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The canonical SMILES for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane is CC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1.
What is the InChIKey of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The InChIKey is GXWPCWLREBHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11NO.3C2H6/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;3*1-2/h3*4-5H,1-3H3;3*1-2H3.
What are the key properties of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane has a molecular weight of 465.72 g/mol, XLogP of 8.99, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane is sourced from PubChem (CID 158399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).