ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate

C14H21NO3 — CID 43404263

IUPACethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H21NO3/c1-3-5-6-7-13(16)15-10-8-12(9-11-15)14(17)18-4-2/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6+
InChIKeySTIJMKDGRPJXOH-TWTPFVCWSA-N
MW251.33 g/mol
LogP1.92
Rot. Bonds4

About ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate

ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate (PubChem CID 43404263) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
PubChem CID43404263
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H21NO3/c1-3-5-6-7-13(16)15-10-8-12(9-11-15)14(17)18-4-2/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6+
InChIKeySTIJMKDGRPJXOH-TWTPFVCWSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate (CID 43404263) is ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate is C/C=C/C=C/C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The InChIKey is STIJMKDGRPJXOH-TWTPFVCWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-6-7-13(16)15-10-8-12(9-11-15)14(17)18-4-2/h3,5-7,12H,4,8-11H2,1-2H3/b5-3+,7-6+.
What are the key properties of ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43404263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).