butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate

C16H26N2O2 — CID 144669957

IUPACbutyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
SMILESCCCCOC(=O)/C(C#N)=C/C=C/N(CC)CCCC
InChIInChI=1S/C16H26N2O2/c1-4-7-11-18(6-3)12-9-10-15(14-17)16(19)20-13-8-5-2/h9-10,12H,4-8,11,13H2,1-3H3/b12-9+,15-10+
InChIKeyWLFJHJNRJXCUED-VIKUFGDRSA-N
MW278.40 g/mol
LogP3.42
Rot. Bonds10

About butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate

butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate (PubChem CID 144669957) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
PubChem CID144669957
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namebutyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
SMILESCCCCOC(=O)/C(C#N)=C/C=C/N(CC)CCCC
InChIInChI=1S/C16H26N2O2/c1-4-7-11-18(6-3)12-9-10-15(14-17)16(19)20-13-8-5-2/h9-10,12H,4-8,11,13H2,1-3H3/b12-9+,15-10+
InChIKeyWLFJHJNRJXCUED-VIKUFGDRSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.42
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 (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
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
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
CID 58911989
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-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
CID 123976901

Frequently Asked Questions

What is the IUPAC name of butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate?
The IUPAC name of butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate (CID 144669957) is butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate?
The canonical SMILES for butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate is CCCCOC(=O)/C(C#N)=C/C=C/N(CC)CCCC.
What is the InChIKey of butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate?
The InChIKey is WLFJHJNRJXCUED-VIKUFGDRSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-7-11-18(6-3)12-9-10-15(14-17)16(19)20-13-8-5-2/h9-10,12H,4-8,11,13H2,1-3H3/b12-9+,15-10+.
What are the key properties of butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate?
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate has a molecular weight of 278.40 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate is sourced from PubChem (CID 144669957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).