ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate

C11H18N2O3 — CID 104538345

IUPACethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C11H18N2O3/c1-3-5-6-7-8-9-12-13-10(16-9)11(14)15-4-2/h3-8H2,1-2H3
InChIKeyJKUDMELQDWQYKO-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.37
Rot. Bonds7

About ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538345) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538345
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C11H18N2O3/c1-3-5-6-7-8-9-12-13-10(16-9)11(14)15-4-2/h3-8H2,1-2H3
InChIKeyJKUDMELQDWQYKO-UHFFFAOYSA-N
XLogP2.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate (CID 104538345) is ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is JKUDMELQDWQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-6-7-8-9-12-13-10(16-9)11(14)15-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).