2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine

C11H13N — CID 22151764

IUPAC2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine
SMILESC=C/C=C/c1cc(C)cc(C)n1
InChIInChI=1S/C11H13N/c1-4-5-6-11-8-9(2)7-10(3)12-11/h4-8H,1H2,2-3H3/b6-5+
InChIKeyYYOATBWUZDSQGV-AATRIKPKSA-N
MW159.23 g/mol
LogP2.90
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine

2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine (PubChem CID 22151764) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine
PubChem CID22151764
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine
SMILESC=C/C=C/c1cc(C)cc(C)n1
InChIInChI=1S/C11H13N/c1-4-5-6-11-8-9(2)7-10(3)12-11/h4-8H,1H2,2-3H3/b6-5+
InChIKeyYYOATBWUZDSQGV-AATRIKPKSA-N
XLogP2.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine 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 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine (CID 22151764) is 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine is C=C/C=C/c1cc(C)cc(C)n1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine?
The InChIKey is YYOATBWUZDSQGV-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13N/c1-4-5-6-11-8-9(2)7-10(3)12-11/h4-8H,1H2,2-3H3/b6-5+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine?
2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine has a molecular weight of 159.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-4,6-dimethylpyridine is sourced from PubChem (CID 22151764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).