2-ethenylpyridine;hexanoic acid

C13H19NO2 — CID 175076287

IUPAC2-ethenylpyridine;hexanoic acid
SMILESC=Cc1ccccn1.CCCCCC(=O)O
InChIInChI=1S/C7H7N.C6H12O2/c1-2-7-5-3-4-6-8-7;1-2-3-4-5-6(7)8/h2-6H,1H2;2-5H2,1H3,(H,7,8)
InChIKeyBKBQBKXYNHZWQW-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.38
Rot. Bonds5

About 2-ethenylpyridine;hexanoic acid

2-ethenylpyridine;hexanoic acid (PubChem CID 175076287) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-ethenylpyridine;hexanoic acid.

Molecular Properties

Compound Name2-ethenylpyridine;hexanoic acid
PubChem CID175076287
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-ethenylpyridine;hexanoic acid
SMILESC=Cc1ccccn1.CCCCCC(=O)O
InChIInChI=1S/C7H7N.C6H12O2/c1-2-7-5-3-4-6-8-7;1-2-3-4-5-6(7)8/h2-6H,1H2;2-5H2,1H3,(H,7,8)
InChIKeyBKBQBKXYNHZWQW-UHFFFAOYSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-ethenylpyridine;hexahydroiodide
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CID 88508885
(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 2-ethenylpyridine;hexanoic acid?
The IUPAC name of 2-ethenylpyridine;hexanoic acid (CID 175076287) is 2-ethenylpyridine;hexanoic acid.
What is the SMILES notation for 2-ethenylpyridine;hexanoic acid?
The canonical SMILES for 2-ethenylpyridine;hexanoic acid is C=Cc1ccccn1.CCCCCC(=O)O.
What is the InChIKey of 2-ethenylpyridine;hexanoic acid?
The InChIKey is BKBQBKXYNHZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N.C6H12O2/c1-2-7-5-3-4-6-8-7;1-2-3-4-5-6(7)8/h2-6H,1H2;2-5H2,1H3,(H,7,8).
What are the key properties of 2-ethenylpyridine;hexanoic acid?
2-ethenylpyridine;hexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylpyridine;hexanoic acid is sourced from PubChem (CID 175076287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).