3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole

C14H26N2O — CID 90336575

IUPAC3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole
SMILESCC(C)(C)CCCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C14H26N2O/c1-13(2,3)10-8-7-9-11-15-12(16-17-11)14(4,5)6/h7-10H2,1-6H3
InChIKeyLWUNFKDPSWVVHD-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.13
Rot. Bonds4

About 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole

3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole (PubChem CID 90336575) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole
PubChem CID90336575
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole
SMILESCC(C)(C)CCCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C14H26N2O/c1-13(2,3)10-8-7-9-11-15-12(16-17-11)14(4,5)6/h7-10H2,1-6H3
InChIKeyLWUNFKDPSWVVHD-UHFFFAOYSA-N
XLogP4.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole (CID 90336575) is 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole is CC(C)(C)CCCCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole?
The InChIKey is LWUNFKDPSWVVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,3)10-8-7-9-11-15-12(16-17-11)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole has a molecular weight of 238.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(5,5-dimethylhexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90336575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).