ethyl 11-(tetrazol-1-yl)undecanoate

C14H26N4O2 — CID 54443877

IUPACethyl 11-(tetrazol-1-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCn1cnnn1
InChIInChI=1S/C14H26N4O2/c1-2-20-14(19)11-9-7-5-3-4-6-8-10-12-18-13-15-16-17-18/h13H,2-12H2,1H3
InChIKeyWQCCNYZUNAAUIH-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.75
Rot. Bonds12

About ethyl 11-(tetrazol-1-yl)undecanoate

ethyl 11-(tetrazol-1-yl)undecanoate (PubChem CID 54443877) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 11-(tetrazol-1-yl)undecanoate.

Molecular Properties

Compound Nameethyl 11-(tetrazol-1-yl)undecanoate
PubChem CID54443877
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Nameethyl 11-(tetrazol-1-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCn1cnnn1
InChIInChI=1S/C14H26N4O2/c1-2-20-14(19)11-9-7-5-3-4-6-8-10-12-18-13-15-16-17-18/h13H,2-12H2,1H3
InChIKeyWQCCNYZUNAAUIH-UHFFFAOYSA-N
XLogP2.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 11-(tetrazol-1-yl)undecanoate?
The IUPAC name of ethyl 11-(tetrazol-1-yl)undecanoate (CID 54443877) is ethyl 11-(tetrazol-1-yl)undecanoate.
What is the SMILES notation for ethyl 11-(tetrazol-1-yl)undecanoate?
The canonical SMILES for ethyl 11-(tetrazol-1-yl)undecanoate is CCOC(=O)CCCCCCCCCCn1cnnn1.
What is the InChIKey of ethyl 11-(tetrazol-1-yl)undecanoate?
The InChIKey is WQCCNYZUNAAUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-2-20-14(19)11-9-7-5-3-4-6-8-10-12-18-13-15-16-17-18/h13H,2-12H2,1H3.
What are the key properties of ethyl 11-(tetrazol-1-yl)undecanoate?
ethyl 11-(tetrazol-1-yl)undecanoate has a molecular weight of 282.39 g/mol, XLogP of 2.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(tetrazol-1-yl)undecanoate is sourced from PubChem (CID 54443877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).