5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine

C13H15N — CID 177047395

IUPAC5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
SMILESC=C/C=C(\C=C)c1ccc(CC)cn1
InChIInChI=1S/C13H15N/c1-4-7-12(6-3)13-9-8-11(5-2)10-14-13/h4,6-10H,1,3,5H2,2H3/b12-7+
InChIKeyFCECMKXMAWXJPK-KPKJPENVSA-N
MW185.27 g/mol
LogP3.40
Rot. Bonds4

About 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine

5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine (PubChem CID 177047395) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine.

Molecular Properties

Compound Name5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
PubChem CID177047395
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
SMILESC=C/C=C(\C=C)c1ccc(CC)cn1
InChIInChI=1S/C13H15N/c1-4-7-12(6-3)13-9-8-11(5-2)10-14-13/h4,6-10H,1,3,5H2,2H3/b12-7+
InChIKeyFCECMKXMAWXJPK-KPKJPENVSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine 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 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine?
The IUPAC name of 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine (CID 177047395) is 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine.
What is the SMILES notation for 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine?
The canonical SMILES for 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine is C=C/C=C(\C=C)c1ccc(CC)cn1.
What is the InChIKey of 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine?
The InChIKey is FCECMKXMAWXJPK-KPKJPENVSA-N. The full InChI is InChI=1S/C13H15N/c1-4-7-12(6-3)13-9-8-11(5-2)10-14-13/h4,6-10H,1,3,5H2,2H3/b12-7+.
What are the key properties of 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine?
5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine has a molecular weight of 185.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine is sourced from PubChem (CID 177047395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).