ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate

C16H28N2O2 — CID 145271464

IUPACethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/CN1CCNCC1)C(=O)OCC.CC
InChIInChI=1S/C14H22N2O2.C2H6/c1-3-6-13(14(17)18-4-2)7-5-10-16-11-8-15-9-12-16;1-2/h3,5-7,15H,1,4,8-12H2,2H3;1-2H3/b7-5-,13-6+;
InChIKeyDLSKBPHCJOQMAT-XTMQYXHHSA-N
MW280.41 g/mol
LogP2.15
Rot. Bonds6

About ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate

ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate (PubChem CID 145271464) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate
PubChem CID145271464
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nameethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/CN1CCNCC1)C(=O)OCC.CC
InChIInChI=1S/C14H22N2O2.C2H6/c1-3-6-13(14(17)18-4-2)7-5-10-16-11-8-15-9-12-16;1-2/h3,5-7,15H,1,4,8-12H2,2H3;1-2H3/b7-5-,13-6+;
InChIKeyDLSKBPHCJOQMAT-XTMQYXHHSA-N
XLogP2.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate (CID 145271464) is ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/CN1CCNCC1)C(=O)OCC.CC.
What is the InChIKey of ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate?
The InChIKey is DLSKBPHCJOQMAT-XTMQYXHHSA-N. The full InChI is InChI=1S/C14H22N2O2.C2H6/c1-3-6-13(14(17)18-4-2)7-5-10-16-11-8-15-9-12-16;1-2/h3,5-7,15H,1,4,8-12H2,2H3;1-2H3/b7-5-,13-6+;.
What are the key properties of ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate?
ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate has a molecular weight of 280.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2E)-2-[(Z)-3-piperazin-1-ylprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 145271464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).