3-octa-1,2-dienylpyridine

C13H17N — CID 176725805

IUPAC3-octa-1,2-dienylpyridine
SMILESCCCCCC=C=Cc1cccnc1
InChIInChI=1S/C13H17N/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h6,8-12H,2-5H2,1H3
InChIKeyIZMWHFFZUOLUGN-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.83
Rot. Bonds5

About 3-octa-1,2-dienylpyridine

3-octa-1,2-dienylpyridine (PubChem CID 176725805) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-octa-1,2-dienylpyridine.

Molecular Properties

Compound Name3-octa-1,2-dienylpyridine
PubChem CID176725805
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-octa-1,2-dienylpyridine
SMILESCCCCCC=C=Cc1cccnc1
InChIInChI=1S/C13H17N/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h6,8-12H,2-5H2,1H3
InChIKeyIZMWHFFZUOLUGN-UHFFFAOYSA-N
XLogP3.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octa-1,2-dienylpyridine?
The IUPAC name of 3-octa-1,2-dienylpyridine (CID 176725805) is 3-octa-1,2-dienylpyridine.
What is the SMILES notation for 3-octa-1,2-dienylpyridine?
The canonical SMILES for 3-octa-1,2-dienylpyridine is CCCCCC=C=Cc1cccnc1.
What is the InChIKey of 3-octa-1,2-dienylpyridine?
The InChIKey is IZMWHFFZUOLUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h6,8-12H,2-5H2,1H3.
What are the key properties of 3-octa-1,2-dienylpyridine?
3-octa-1,2-dienylpyridine has a molecular weight of 187.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octa-1,2-dienylpyridine is sourced from PubChem (CID 176725805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).