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

C29H59N3O3 — CID 159224308

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane
SMILESC.C.CC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.3C2H6.2CH4/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;2*1H4
InChIKeyKSCARLSRFOBBKL-UHFFFAOYSA-N
MW497.81 g/mol
LogP10.27
Rot. Bonds

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

3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane (PubChem CID 159224308) has the molecular formula C29H59N3O3 and a molecular weight of 497.81 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;methane.

Molecular Properties

Compound Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane
PubChem CID159224308
Molecular FormulaC29H59N3O3
Molecular Weight497.81 g/mol
Exact Mass497.46
IUPAC Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane
SMILESC.C.CC.CC.CC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.3C2H6.2CH4/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;2*1H4
InChIKeyKSCARLSRFOBBKL-UHFFFAOYSA-N
XLogP10.27
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 510.27
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;methane?
The IUPAC name of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane (CID 159224308) is 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane.
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;methane?
The canonical SMILES for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane is C.C.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;methane?
The InChIKey is KSCARLSRFOBBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11NO.3C2H6.2CH4/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;2*1H4.
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;methane?
3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;ethane;methane has a molecular weight of 497.81 g/mol, XLogP of 10.27, 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;methane is sourced from PubChem (CID 159224308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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