ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate

C12H22N4O2 — CID 79317466

IUPACethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate
SMILESCCCCC(CC)Cn1nnnc1C(=O)OCC
InChIInChI=1S/C12H22N4O2/c1-4-7-8-10(5-2)9-16-11(13-14-15-16)12(17)18-6-3/h10H,4-9H2,1-3H3
InChIKeyZAYWERNAFZUIRO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.07
Rot. Bonds8

About ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate

ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate (PubChem CID 79317466) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate
PubChem CID79317466
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate
SMILESCCCCC(CC)Cn1nnnc1C(=O)OCC
InChIInChI=1S/C12H22N4O2/c1-4-7-8-10(5-2)9-16-11(13-14-15-16)12(17)18-6-3/h10H,4-9H2,1-3H3
InChIKeyZAYWERNAFZUIRO-UHFFFAOYSA-N
XLogP2.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate (CID 79317466) is ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate is CCCCC(CC)Cn1nnnc1C(=O)OCC.
What is the InChIKey of ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate?
The InChIKey is ZAYWERNAFZUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-4-7-8-10(5-2)9-16-11(13-14-15-16)12(17)18-6-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate?
ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylhexyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79317466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).