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

C16H26N2O2 — CID 146177722

IUPACethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
SMILESCCCCN(/C=C/C=C(\C#N)C(=O)OCC)CCCC
InChIInChI=1S/C16H26N2O2/c1-4-7-11-18(12-8-5-2)13-9-10-15(14-17)16(19)20-6-3/h9-10,13H,4-8,11-12H2,1-3H3/b13-9+,15-10+
InChIKeyQXDRFNBLLQXWEJ-XHWVFBAXSA-N
MW278.40 g/mol
LogP3.42
Rot. Bonds10

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

ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate (PubChem CID 146177722) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
PubChem CID146177722
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
SMILESCCCCN(/C=C/C=C(\C#N)C(=O)OCC)CCCC
InChIInChI=1S/C16H26N2O2/c1-4-7-11-18(12-8-5-2)13-9-10-15(14-17)16(19)20-6-3/h9-10,13H,4-8,11-12H2,1-3H3/b13-9+,15-10+
InChIKeyQXDRFNBLLQXWEJ-XHWVFBAXSA-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': '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 (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
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 (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
(2Z,4E)-5-(dihexylamino)-2-methylpenta-2,4-dienenitrile
CID 58559705

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate (CID 146177722) is ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate is CCCCN(/C=C/C=C(\C#N)C(=O)OCC)CCCC.
What is the InChIKey of ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate?
The InChIKey is QXDRFNBLLQXWEJ-XHWVFBAXSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-7-11-18(12-8-5-2)13-9-10-15(14-17)16(19)20-6-3/h9-10,13H,4-8,11-12H2,1-3H3/b13-9+,15-10+.
What are the key properties of ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate?
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-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 ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate is sourced from PubChem (CID 146177722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).