ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate

C14H21NO2 — CID 11053621

IUPACethyl (2E,7E)-11-cyanoundeca-2,7-dienoate
SMILESCCOC(=O)/C=C/CCC/C=C/CCCC#N
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h3,5,10,12H,2,4,6-9,11H2,1H3/b5-3+,12-10+
InChIKeyAMIULKXMANBFJI-RHMTYFIUSA-N
MW235.33 g/mol
LogP3.53
Rot. Bonds9

About ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate

ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate (PubChem CID 11053621) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E,7E)-11-cyanoundeca-2,7-dienoate
PubChem CID11053621
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (2E,7E)-11-cyanoundeca-2,7-dienoate
SMILESCCOC(=O)/C=C/CCC/C=C/CCCC#N
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h3,5,10,12H,2,4,6-9,11H2,1H3/b5-3+,12-10+
InChIKeyAMIULKXMANBFJI-RHMTYFIUSA-N
XLogP3.53
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 ≤ 53.53
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (16Z)-docosa-2,13,16-trienoate
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ethyl 13-methyltetradec-2-enoate
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ethyl (E)-5-hydroxypent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate?
The IUPAC name of ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate (CID 11053621) is ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate.
What is the SMILES notation for ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate?
The canonical SMILES for ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate is CCOC(=O)/C=C/CCC/C=C/CCCC#N.
What is the InChIKey of ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate?
The InChIKey is AMIULKXMANBFJI-RHMTYFIUSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h3,5,10,12H,2,4,6-9,11H2,1H3/b5-3+,12-10+.
What are the key properties of ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate?
ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate has a molecular weight of 235.33 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate is sourced from PubChem (CID 11053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).