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

C15H26N2O3 — CID 115960722

IUPACmethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C15H26N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14(20-13)15(18)19-2/h3-12H2,1-2H3
InChIKeyKLEKOIQESRVUSP-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.93
Rot. Bonds11

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

methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960722) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960722
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C15H26N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14(20-13)15(18)19-2/h3-12H2,1-2H3
InChIKeyKLEKOIQESRVUSP-UHFFFAOYSA-N
XLogP3.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.93
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 methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate (CID 115960722) is methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCCCCCCc1nnc(C(=O)OC)o1.
What is the InChIKey of methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KLEKOIQESRVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-17-14(20-13)15(18)19-2/h3-12H2,1-2H3.
What are the key properties of methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate?
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).