ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate

C14H13NO2 — CID 5466542

IUPACethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2H2,1H3/b9-6+,13-10+
InChIKeyLXDIOTPAZODMST-DEKJKZHBSA-N
MW227.26 g/mol
LogP2.71
Rot. Bonds4

About ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate (PubChem CID 5466542) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
PubChem CID5466542
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Nameethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2H2,1H3/b9-6+,13-10+
InChIKeyLXDIOTPAZODMST-DEKJKZHBSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate (CID 5466542) is ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate is CCOC(=O)/C(C#N)=C/C=C/c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate?
The InChIKey is LXDIOTPAZODMST-DEKJKZHBSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-17-14(16)13(11-15)10-6-9-12-7-4-3-5-8-12/h3-10H,2H2,1H3/b9-6+,13-10+.
What are the key properties of ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate has a molecular weight of 227.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 5466542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).