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

C23H45N3O3 — CID 158673525

IUPAC4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole
SMILESC.C.C.C.CC(C)(C)c1cocn1.CC(C)c1cnco1.CC(C)c1ncco1
InChIInChI=1S/C7H11NO.2C6H9NO.4CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;;;/h4-5H,1-3H3;2*3-5H,1-2H3;4*1H4
InChIKeyIEFUKXLYONLJTR-UHFFFAOYSA-N
MW411.63 g/mol
LogP8.11
Rot. Bonds2

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

4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole (PubChem CID 158673525) has the molecular formula C23H45N3O3 and a molecular weight of 411.63 g/mol. Its IUPAC name is 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole
PubChem CID158673525
Molecular FormulaC23H45N3O3
Molecular Weight411.63 g/mol
Exact Mass411.35
IUPAC Name4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole
SMILESC.C.C.C.CC(C)(C)c1cocn1.CC(C)c1cnco1.CC(C)c1ncco1
InChIInChI=1S/C7H11NO.2C6H9NO.4CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;;;/h4-5H,1-3H3;2*3-5H,1-2H3;4*1H4
InChIKeyIEFUKXLYONLJTR-UHFFFAOYSA-N
XLogP8.11
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole?
The IUPAC name of 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole (CID 158673525) is 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole?
The canonical SMILES for 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole is C.C.C.C.CC(C)(C)c1cocn1.CC(C)c1cnco1.CC(C)c1ncco1.
What is the InChIKey of 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole?
The InChIKey is IEFUKXLYONLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.2C6H9NO.4CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;;;/h4-5H,1-3H3;2*3-5H,1-2H3;4*1H4.
What are the key properties of 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole?
4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole has a molecular weight of 411.63 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-oxazole;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 158673525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).