(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal

C13H15NO — CID 144620729

IUPAC(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal
SMILESC=C/C(=C\C(C=O)=C/C)C1=NCCC=C1
InChIInChI=1S/C13H15NO/c1-3-11(10-15)9-12(4-2)13-7-5-6-8-14-13/h3-5,7,9-10H,2,6,8H2,1H3/b11-3+,12-9+
InChIKeySSVWIVVBEWCZPS-NLQSNWAZSA-N
MW201.27 g/mol
LogP2.64
Rot. Bonds4

About (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal

(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal (PubChem CID 144620729) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal
PubChem CID144620729
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal
SMILESC=C/C(=C\C(C=O)=C/C)C1=NCCC=C1
InChIInChI=1S/C13H15NO/c1-3-11(10-15)9-12(4-2)13-7-5-6-8-14-13/h3-5,7,9-10H,2,6,8H2,1H3/b11-3+,12-9+
InChIKeySSVWIVVBEWCZPS-NLQSNWAZSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal?
The IUPAC name of (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal (CID 144620729) is (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal.
What is the SMILES notation for (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal?
The canonical SMILES for (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal is C=C/C(=C\C(C=O)=C/C)C1=NCCC=C1.
What is the InChIKey of (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal?
The InChIKey is SSVWIVVBEWCZPS-NLQSNWAZSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-11(10-15)9-12(4-2)13-7-5-6-8-14-13/h3-5,7,9-10H,2,6,8H2,1H3/b11-3+,12-9+.
What are the key properties of (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal?
(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal has a molecular weight of 201.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal is sourced from PubChem (CID 144620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).