ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate

C13H22N2O3 — CID 169166307

IUPACethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCC(CCC)c1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3/c1-4-7-9-10(8-5-2)11-14-15-12(18-11)13(16)17-6-3/h10H,4-9H2,1-3H3
InChIKeyUAVXCJQVGCCNTQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.32
Rot. Bonds8

About ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 169166307) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate
PubChem CID169166307
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCC(CCC)c1nnc(C(=O)OCC)o1
InChIInChI=1S/C13H22N2O3/c1-4-7-9-10(8-5-2)11-14-15-12(18-11)13(16)17-6-3/h10H,4-9H2,1-3H3
InChIKeyUAVXCJQVGCCNTQ-UHFFFAOYSA-N
XLogP3.32
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate (CID 169166307) is ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate is CCCCC(CCC)c1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is UAVXCJQVGCCNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-7-9-10(8-5-2)11-14-15-12(18-11)13(16)17-6-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-octan-4-yl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 169166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).