ethyl 4-hexyl-4H-pyridine-1-carboxylate

C14H23NO2 — CID 12885281

IUPACethyl 4-hexyl-4H-pyridine-1-carboxylate
SMILESCCCCCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C14H23NO2/c1-3-5-6-7-8-13-9-11-15(12-10-13)14(16)17-4-2/h9-13H,3-8H2,1-2H3
InChIKeyUGBKZHHAFQHEAT-UHFFFAOYSA-N
MW237.34 g/mol
LogP4.07
Rot. Bonds6

About ethyl 4-hexyl-4H-pyridine-1-carboxylate

ethyl 4-hexyl-4H-pyridine-1-carboxylate (PubChem CID 12885281) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 4-hexyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hexyl-4H-pyridine-1-carboxylate
PubChem CID12885281
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 4-hexyl-4H-pyridine-1-carboxylate
SMILESCCCCCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C14H23NO2/c1-3-5-6-7-8-13-9-11-15(12-10-13)14(16)17-4-2/h9-13H,3-8H2,1-2H3
InChIKeyUGBKZHHAFQHEAT-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 4-hexyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-hexyl-4H-pyridine-1-carboxylate (CID 12885281) is ethyl 4-hexyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-hexyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-hexyl-4H-pyridine-1-carboxylate is CCCCCCC1C=CN(C(=O)OCC)C=C1.
What is the InChIKey of ethyl 4-hexyl-4H-pyridine-1-carboxylate?
The InChIKey is UGBKZHHAFQHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-5-6-7-8-13-9-11-15(12-10-13)14(16)17-4-2/h9-13H,3-8H2,1-2H3.
What are the key properties of ethyl 4-hexyl-4H-pyridine-1-carboxylate?
ethyl 4-hexyl-4H-pyridine-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hexyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 12885281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).