[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate

C13H17NO2 — CID 143920352

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CC=CCC1
InChIInChI=1S/C13H17NO2/c1-3-8-12(4-2)11-16-13(15)14-9-6-5-7-10-14/h3-6,8H,1-2,7,9-11H2/b12-8+
InChIKeyLLBRIQSEYDUJAD-XYOKQWHBSA-N
MW219.28 g/mol
LogP2.68
Rot. Bonds4

About [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143920352) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143920352
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CC=CCC1
InChIInChI=1S/C13H17NO2/c1-3-8-12(4-2)11-16-13(15)14-9-6-5-7-10-14/h3-6,8H,1-2,7,9-11H2/b12-8+
InChIKeyLLBRIQSEYDUJAD-XYOKQWHBSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate (CID 143920352) is [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate is C=C/C=C(\C=C)COC(=O)N1CC=CCC1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LLBRIQSEYDUJAD-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-12(4-2)11-16-13(15)14-9-6-5-7-10-14/h3-6,8H,1-2,7,9-11H2/b12-8+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143920352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).