ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate

C13H20N2O3 — CID 77074329

IUPACethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate
SMILESCC=CC=CC(=O)N1CCNCC1C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-5-6-7-12(16)15-9-8-14-10-11(15)13(17)18-4-2/h3,5-7,11,14H,4,8-10H2,1-2H3
InChIKeyUMBCBGQNWJBMRH-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.48
Rot. Bonds4

About ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate

ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate (PubChem CID 77074329) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate
PubChem CID77074329
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate
SMILESCC=CC=CC(=O)N1CCNCC1C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-5-6-7-12(16)15-9-8-14-10-11(15)13(17)18-4-2/h3,5-7,11,14H,4,8-10H2,1-2H3
InChIKeyUMBCBGQNWJBMRH-UHFFFAOYSA-N
XLogP0.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.48
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 ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate?
The IUPAC name of ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate (CID 77074329) is ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate?
The canonical SMILES for ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate is CC=CC=CC(=O)N1CCNCC1C(=O)OCC.
What is the InChIKey of ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate?
The InChIKey is UMBCBGQNWJBMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-5-6-7-12(16)15-9-8-14-10-11(15)13(17)18-4-2/h3,5-7,11,14H,4,8-10H2,1-2H3.
What are the key properties of ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate?
ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate is sourced from PubChem (CID 77074329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).