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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Related Compounds

Octocrylene
CID 22571
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Etocrylene
CID 243274
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Butyl Cinnamate
CID 5273465
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl propionate
CID 5355850
Propyl Cinnamate
CID 5270647

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).