(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid

C12H15NO2 — CID 134228900

IUPAC(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid
SMILESC/C(=C\C=C(/C)C1=CNCC=C1)C(=O)O
InChIInChI=1S/C12H15NO2/c1-9(5-6-10(2)12(14)15)11-4-3-7-13-8-11/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-5+,10-6+
InChIKeyJNCOYBGXFMVRMP-NXZHAISVSA-N
MW205.26 g/mol
LogP2.01
Rot. Bonds3

About (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid

(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid (PubChem CID 134228900) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid
PubChem CID134228900
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid
SMILESC/C(=C\C=C(/C)C1=CNCC=C1)C(=O)O
InChIInChI=1S/C12H15NO2/c1-9(5-6-10(2)12(14)15)11-4-3-7-13-8-11/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-5+,10-6+
InChIKeyJNCOYBGXFMVRMP-NXZHAISVSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid (CID 134228900) is (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid is C/C(=C\C=C(/C)C1=CNCC=C1)C(=O)O.
What is the InChIKey of (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid?
The InChIKey is JNCOYBGXFMVRMP-NXZHAISVSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(5-6-10(2)12(14)15)11-4-3-7-13-8-11/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-5+,10-6+.
What are the key properties of (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid?
(2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,2-dihydropyridin-5-yl)-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 134228900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).