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

C11H17NO2 — CID 22075360

IUPACethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
SMILESC=C/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-3-5-6-9-12-10-7-8-11(13)14-4-2/h3,5-8,12H,1,4,9-10H2,2H3/b6-5+,8-7+
InChIKeyBWZQCLCNOZDNHY-BSWSSELBSA-N
MW195.26 g/mol
LogP1.44
Rot. Bonds7

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

ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate (PubChem CID 22075360) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
PubChem CID22075360
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
SMILESC=C/C=C/CNC/C=C/C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-3-5-6-9-12-10-7-8-11(13)14-4-2/h3,5-8,12H,1,4,9-10H2,2H3/b6-5+,8-7+
InChIKeyBWZQCLCNOZDNHY-BSWSSELBSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.44
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)-penta-2,4-dienyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate (CID 22075360) is ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate is C=C/C=C/CNC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
The InChIKey is BWZQCLCNOZDNHY-BSWSSELBSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-6-9-12-10-7-8-11(13)14-4-2/h3,5-8,12H,1,4,9-10H2,2H3/b6-5+,8-7+.
What are the key properties of ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
ethyl (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 1.44, 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)-penta-2,4-dienyl]amino]but-2-enoate is sourced from PubChem (CID 22075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).