[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C11H14N2O3 — CID 8020916

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C11H14N2O3/c1-2-3-4-6-11(15)16-9-10(14)13-8-5-7-12/h2-4,6H,5,8-9H2,1H3,(H,13,14)/b3-2+,6-4+
InChIKeyVGOTZSNLLZLNFJ-WJPDYIDTSA-N
MW222.24 g/mol
LogP0.69
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 8020916) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID8020916
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C11H14N2O3/c1-2-3-4-6-11(15)16-9-10(14)13-8-5-7-12/h2-4,6H,5,8-9H2,1H3,(H,13,14)/b3-2+,6-4+
InChIKeyVGOTZSNLLZLNFJ-WJPDYIDTSA-N
XLogP0.69
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 8020916) is [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)NCCC#N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is VGOTZSNLLZLNFJ-WJPDYIDTSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-3-4-6-11(15)16-9-10(14)13-8-5-7-12/h2-4,6H,5,8-9H2,1H3,(H,13,14)/b3-2+,6-4+.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 222.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 8020916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).