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

C16H28N2O3 — CID 115960778

IUPACethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C16H28N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15(21-14)16(19)20-4-2/h3-13H2,1-2H3
InChIKeyJHBGQEMKYVTIHE-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.32
Rot. Bonds12

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

ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960778) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960778
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C16H28N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15(21-14)16(19)20-4-2/h3-13H2,1-2H3
InChIKeyJHBGQEMKYVTIHE-UHFFFAOYSA-N
XLogP4.32
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.32
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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Related Compounds

ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 118374926
5-butyl-1,3,4-oxadiazole-2-carboxylic acid
CID 112619580
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
(5-octyl-1,3,4-oxadiazol-2-yl)methanamine
CID 65428930
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619032
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 46856489
2-(5-nonyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 65426417

Frequently Asked Questions

What is the IUPAC name of ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate (CID 115960778) is ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCCCCCCc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is JHBGQEMKYVTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-17-18-15(21-14)16(19)20-4-2/h3-13H2,1-2H3.
What are the key properties of ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).