ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate

C12H19NO2 — CID 22075363

IUPACethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate
SMILESC/C=C/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h3,5-9,13H,4,10-11H2,1-2H3/b5-3+,7-6+,9-8+
InChIKeyAYFWGLUSGXNLQL-HBJGMSRDSA-N
MW209.29 g/mol
LogP1.83
Rot. Bonds7

About ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate

ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate (PubChem CID 22075363) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate
PubChem CID22075363
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate
SMILESC/C=C/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h3,5-9,13H,4,10-11H2,1-2H3/b5-3+,7-6+,9-8+
InChIKeyAYFWGLUSGXNLQL-HBJGMSRDSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate (CID 22075363) is ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate is C/C=C/C=C/CNC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate?
The InChIKey is AYFWGLUSGXNLQL-HBJGMSRDSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-7-10-13-11-8-9-12(14)15-4-2/h3,5-9,13H,4,10-11H2,1-2H3/b5-3+,7-6+,9-8+.
What are the key properties of ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate?
ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(2E,4E)-hexa-2,4-dienyl]amino]but-2-enoate is sourced from PubChem (CID 22075363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).