ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate

C12H19NO4 — CID 10083046

IUPACethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-5-9-13-10-6-8-12(15)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3/b7-5+,8-6+
InChIKeyLXXFHFUBZCVNOT-KQQUZDAGSA-N
MW241.29 g/mol
LogP0.81
Rot. Bonds8

About ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate

ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate (PubChem CID 10083046) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
PubChem CID10083046
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C12H19NO4/c1-3-16-11(14)7-5-9-13-10-6-8-12(15)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3/b7-5+,8-6+
InChIKeyLXXFHFUBZCVNOT-KQQUZDAGSA-N
XLogP0.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate (CID 10083046) is ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate is CCOC(=O)/C=C/CNC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The InChIKey is LXXFHFUBZCVNOT-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-16-11(14)7-5-9-13-10-6-8-12(15)17-4-2/h5-8,13H,3-4,9-10H2,1-2H3/b7-5+,8-6+.
What are the key properties of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate is sourced from PubChem (CID 10083046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).