ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate

C20H34N2O2 — CID 88900526

IUPACethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
SMILESCCCCCCN(/C=C/C=C(/C#N)C(=O)OCC)CCCCCC
InChIInChI=1S/C20H34N2O2/c1-4-7-9-11-15-22(16-12-10-8-5-2)17-13-14-19(18-21)20(23)24-6-3/h13-14,17H,4-12,15-16H2,1-3H3/b17-13+,19-14-
InChIKeyWFMFJCJEVHTFCT-KGLWARJVSA-N
MW334.50 g/mol
LogP4.98
Rot. Bonds14

About ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate

ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate (PubChem CID 88900526) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
PubChem CID88900526
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nameethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
SMILESCCCCCCN(/C=C/C=C(/C#N)C(=O)OCC)CCCCCC
InChIInChI=1S/C20H34N2O2/c1-4-7-9-11-15-22(16-12-10-8-5-2)17-13-14-19(18-21)20(23)24-6-3/h13-14,17H,4-12,15-16H2,1-3H3/b17-13+,19-14-
InChIKeyWFMFJCJEVHTFCT-KGLWARJVSA-N
XLogP4.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
CID 58559705
ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
CID 58713892
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;cyclohexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;ethyl (2E,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate;2-ethylhexyl (2E,4E)-2-cyano-5-[3-[[(1E,3E)-4-cyano-5-(2-ethylhexoxy)-5-oxopenta-1,3-dienyl]-ethylamino]propyl-ethylamino]penta-2,4-dienoate;2-ethylhexyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;2-ethylhexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;hexyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;hexyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate;methyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate;nonyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-(diethylamino)penta-2,4-dienoate;octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 159207631
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
3-[(2E,4E)-2-amino-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoyl]oxypropyl (2E,4E)-2-cyano-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 88900938
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
CID 138528763
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate (CID 88900526) is ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate is CCCCCCN(/C=C/C=C(/C#N)C(=O)OCC)CCCCCC.
What is the InChIKey of ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate?
The InChIKey is WFMFJCJEVHTFCT-KGLWARJVSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-4-7-9-11-15-22(16-12-10-8-5-2)17-13-14-19(18-21)20(23)24-6-3/h13-14,17H,4-12,15-16H2,1-3H3/b17-13+,19-14-.
What are the key properties of ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate?
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate has a molecular weight of 334.50 g/mol, XLogP of 4.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate is sourced from PubChem (CID 88900526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).