3-heptylpyridine

C12H19N — CID 529406

IUPAC3-heptylpyridine
SMILESCCCCCCCc1cccnc1
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3
InChIKeyYQXWJSLWMQLIAC-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.59
Rot. Bonds6

About 3-heptylpyridine

3-heptylpyridine (PubChem CID 529406) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-heptylpyridine.

Molecular Properties

Compound Name3-heptylpyridine
PubChem CID529406
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-heptylpyridine
SMILESCCCCCCCc1cccnc1
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3
InChIKeyYQXWJSLWMQLIAC-UHFFFAOYSA-N
XLogP3.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.59
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-heptylpyridine?
The IUPAC name of 3-heptylpyridine (CID 529406) is 3-heptylpyridine.
What is the SMILES notation for 3-heptylpyridine?
The canonical SMILES for 3-heptylpyridine is CCCCCCCc1cccnc1.
What is the InChIKey of 3-heptylpyridine?
The InChIKey is YQXWJSLWMQLIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3.
What are the key properties of 3-heptylpyridine?
3-heptylpyridine has a molecular weight of 177.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylpyridine is sourced from PubChem (CID 529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).