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

C18H34N2O2 — CID 158705055

IUPAC3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
SMILESCC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1
InChIInChI=1S/2C7H11NO.2C2H6/c1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;2*1-2/h2*4-5H,1-3H3;2*1-2H3
InChIKeyIHZXWMAWUOCZII-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.00
Rot. Bonds

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

3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane (PubChem CID 158705055) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
PubChem CID158705055
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane
SMILESCC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1
InChIInChI=1S/2C7H11NO.2C2H6/c1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;2*1-2/h2*4-5H,1-3H3;2*1-2H3
InChIKeyIHZXWMAWUOCZII-UHFFFAOYSA-N
XLogP6.00
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The IUPAC name of 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane (CID 158705055) is 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane.
What is the SMILES notation for 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The canonical SMILES for 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane is CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.
What is the InChIKey of 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
The InChIKey is IHZXWMAWUOCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NO.2C2H6/c1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;2*1-2/h2*4-5H,1-3H3;2*1-2H3.
What are the key properties of 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane?
3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane has a molecular weight of 310.48 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane is sourced from PubChem (CID 158705055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).