5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole

C18H30N4O2 — CID 90831567

IUPAC5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCC(Cc1noc(C)n1)c1noc(C)n1
InChIInChI=1S/C18H30N4O2/c1-4-5-6-7-8-9-10-11-12-16(18-20-15(3)24-22-18)13-17-19-14(2)23-21-17/h16H,4-13H2,1-3H3
InChIKeyZMKKVVSOTLPPSU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.93
Rot. Bonds12

About 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole

5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole (PubChem CID 90831567) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole
PubChem CID90831567
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCCCC(Cc1noc(C)n1)c1noc(C)n1
InChIInChI=1S/C18H30N4O2/c1-4-5-6-7-8-9-10-11-12-16(18-20-15(3)24-22-18)13-17-19-14(2)23-21-17/h16H,4-13H2,1-3H3
InChIKeyZMKKVVSOTLPPSU-UHFFFAOYSA-N
XLogP4.93
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole (CID 90831567) is 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole is CCCCCCCCCCC(Cc1noc(C)n1)c1noc(C)n1.
What is the InChIKey of 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZMKKVVSOTLPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-5-6-7-8-9-10-11-12-16(18-20-15(3)24-22-18)13-17-19-14(2)23-21-17/h16H,4-13H2,1-3H3.
What are the key properties of 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole?
5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole has a molecular weight of 334.46 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)dodecan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90831567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).