4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)

C29H49N3O3 — CID 159402532

IUPAC4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)
SMILESCC(C)c1cnoc1C(C)C.Cc1noc(C(C)C)c1C(C)C.Cc1noc(C(C)C)c1C(C)C
InChIInChI=1S/2C10H17NO.C9H15NO/c2*1-6(2)9-8(5)11-12-10(9)7(3)4;1-6(2)8-5-10-11-9(8)7(3)4/h2*6-7H,1-5H3;5-7H,1-4H3
InChIKeyLNNIZBAUEPRFEM-UHFFFAOYSA-N
MW487.73 g/mol
LogP9.38
Rot. Bonds6

About 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)

4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole) (PubChem CID 159402532) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole).

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)
PubChem CID159402532
Molecular FormulaC29H49N3O3
Molecular Weight487.73 g/mol
Exact Mass487.38
IUPAC Name4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)
SMILESCC(C)c1cnoc1C(C)C.Cc1noc(C(C)C)c1C(C)C.Cc1noc(C(C)C)c1C(C)C
InChIInChI=1S/2C10H17NO.C9H15NO/c2*1-6(2)9-8(5)11-12-10(9)7(3)4;1-6(2)8-5-10-11-9(8)7(3)4/h2*6-7H,1-5H3;5-7H,1-4H3
InChIKeyLNNIZBAUEPRFEM-UHFFFAOYSA-N
XLogP9.38
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)?
The IUPAC name of 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole) (CID 159402532) is 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole).
What is the SMILES notation for 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)?
The canonical SMILES for 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole) is CC(C)c1cnoc1C(C)C.Cc1noc(C(C)C)c1C(C)C.Cc1noc(C(C)C)c1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)?
The InChIKey is LNNIZBAUEPRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17NO.C9H15NO/c2*1-6(2)9-8(5)11-12-10(9)7(3)4;1-6(2)8-5-10-11-9(8)7(3)4/h2*6-7H,1-5H3;5-7H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole)?
4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole) has a molecular weight of 487.73 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1,2-oxazole;bis(3-methyl-4,5-di(propan-2-yl)-1,2-oxazole) is sourced from PubChem (CID 159402532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).