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

C13H22N2O3 — CID 112619344

IUPACethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-10-11-14-15-12(18-11)13(16)17-4-2/h3-10H2,1-2H3
InChIKeyFHDHDCVXYSXRKW-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.15
Rot. Bonds9

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

ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619344) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619344
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCCCc1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-10-11-14-15-12(18-11)13(16)17-4-2/h3-10H2,1-2H3
InChIKeyFHDHDCVXYSXRKW-UHFFFAOYSA-N
XLogP3.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.15
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-octyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate (CID 112619344) is ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCCCc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is FHDHDCVXYSXRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-10-11-14-15-12(18-11)13(16)17-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).