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

C15H28N2O — CID 129310302

IUPAC3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole
SMILESCCCCCC(C)(CC)c1nc(C(C)(C)C)no1
InChIInChI=1S/C15H28N2O/c1-7-9-10-11-15(6,8-2)13-16-12(17-18-13)14(3,4)5/h7-11H2,1-6H3
InChIKeyROJHDMOXARQCNA-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.62
Rot. Bonds6

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

3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole (PubChem CID 129310302) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole
PubChem CID129310302
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole
SMILESCCCCCC(C)(CC)c1nc(C(C)(C)C)no1
InChIInChI=1S/C15H28N2O/c1-7-9-10-11-15(6,8-2)13-16-12(17-18-13)14(3,4)5/h7-11H2,1-6H3
InChIKeyROJHDMOXARQCNA-UHFFFAOYSA-N
XLogP4.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.62
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-(3-methyloctan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole (CID 129310302) is 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole is CCCCCC(C)(CC)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole?
The InChIKey is ROJHDMOXARQCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-7-9-10-11-15(6,8-2)13-16-12(17-18-13)14(3,4)5/h7-11H2,1-6H3.
What are the key properties of 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole?
3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole has a molecular weight of 252.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-methyloctan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 129310302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).