(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione

C15H19NO2 — CID 134274359

IUPAC(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione
SMILESC=C/C(=C\CCC)C(=O)CC(=O)C1=CCCN=C1
InChIInChI=1S/C15H19NO2/c1-3-5-7-12(4-2)14(17)10-15(18)13-8-6-9-16-11-13/h4,7-8,11H,2-3,5-6,9-10H2,1H3/b12-7+
InChIKeyYAMYQXWVJSYPDV-KPKJPENVSA-N
MW245.32 g/mol
LogP2.83
Rot. Bonds7

About (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione

(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione (PubChem CID 134274359) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione
PubChem CID134274359
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione
SMILESC=C/C(=C\CCC)C(=O)CC(=O)C1=CCCN=C1
InChIInChI=1S/C15H19NO2/c1-3-5-7-12(4-2)14(17)10-15(18)13-8-6-9-16-11-13/h4,7-8,11H,2-3,5-6,9-10H2,1H3/b12-7+
InChIKeyYAMYQXWVJSYPDV-KPKJPENVSA-N
XLogP2.83
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione?
The IUPAC name of (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione (CID 134274359) is (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione is C=C/C(=C\CCC)C(=O)CC(=O)C1=CCCN=C1.
What is the InChIKey of (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione?
The InChIKey is YAMYQXWVJSYPDV-KPKJPENVSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-5-7-12(4-2)14(17)10-15(18)13-8-6-9-16-11-13/h4,7-8,11H,2-3,5-6,9-10H2,1H3/b12-7+.
What are the key properties of (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione?
(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione has a molecular weight of 245.32 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione is sourced from PubChem (CID 134274359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).