ethyl (6E)-2-cyanoundeca-6,10-dienoate

C14H21NO2 — CID 135074235

IUPACethyl (6E)-2-cyanoundeca-6,10-dienoate
SMILESC=CCC/C=C/CCCC(C#N)C(=O)OCC
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-8-9-10-11-13(12-15)14(16)17-4-2/h3,7-8,13H,1,4-6,9-11H2,2H3/b8-7+
InChIKeySZSLWAFASDVEMB-BQYQJAHWSA-N
MW235.33 g/mol
LogP3.38
Rot. Bonds9

About ethyl (6E)-2-cyanoundeca-6,10-dienoate

ethyl (6E)-2-cyanoundeca-6,10-dienoate (PubChem CID 135074235) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (6E)-2-cyanoundeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E)-2-cyanoundeca-6,10-dienoate
PubChem CID135074235
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (6E)-2-cyanoundeca-6,10-dienoate
SMILESC=CCC/C=C/CCCC(C#N)C(=O)OCC
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-8-9-10-11-13(12-15)14(16)17-4-2/h3,7-8,13H,1,4-6,9-11H2,2H3/b8-7+
InChIKeySZSLWAFASDVEMB-BQYQJAHWSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-2-cyanoundeca-6,10-dienoate?
The IUPAC name of ethyl (6E)-2-cyanoundeca-6,10-dienoate (CID 135074235) is ethyl (6E)-2-cyanoundeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E)-2-cyanoundeca-6,10-dienoate?
The canonical SMILES for ethyl (6E)-2-cyanoundeca-6,10-dienoate is C=CCC/C=C/CCCC(C#N)C(=O)OCC.
What is the InChIKey of ethyl (6E)-2-cyanoundeca-6,10-dienoate?
The InChIKey is SZSLWAFASDVEMB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-6-7-8-9-10-11-13(12-15)14(16)17-4-2/h3,7-8,13H,1,4-6,9-11H2,2H3/b8-7+.
What are the key properties of ethyl (6E)-2-cyanoundeca-6,10-dienoate?
ethyl (6E)-2-cyanoundeca-6,10-dienoate has a molecular weight of 235.33 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-2-cyanoundeca-6,10-dienoate is sourced from PubChem (CID 135074235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).