octadecyl pyridine-4-carboxylate

C24H41NO2 — CID 517813

IUPACoctadecyl pyridine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24(26)23-18-20-25-21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyVXDJNEIVBJLMMZ-UHFFFAOYSA-N
MW375.60 g/mol
LogP7.50
Rot. Bonds18

About octadecyl pyridine-4-carboxylate

octadecyl pyridine-4-carboxylate (PubChem CID 517813) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is octadecyl pyridine-4-carboxylate.

Molecular Properties

Compound Nameoctadecyl pyridine-4-carboxylate
PubChem CID517813
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Nameoctadecyl pyridine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1
InChIInChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24(26)23-18-20-25-21-19-23/h18-21H,2-17,22H2,1H3
InChIKeyVXDJNEIVBJLMMZ-UHFFFAOYSA-N
XLogP7.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octadecyl pyridine-4-carboxylate?
The IUPAC name of octadecyl pyridine-4-carboxylate (CID 517813) is octadecyl pyridine-4-carboxylate.
What is the SMILES notation for octadecyl pyridine-4-carboxylate?
The canonical SMILES for octadecyl pyridine-4-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1.
What is the InChIKey of octadecyl pyridine-4-carboxylate?
The InChIKey is VXDJNEIVBJLMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24(26)23-18-20-25-21-19-23/h18-21H,2-17,22H2,1H3.
What are the key properties of octadecyl pyridine-4-carboxylate?
octadecyl pyridine-4-carboxylate has a molecular weight of 375.60 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl pyridine-4-carboxylate is sourced from PubChem (CID 517813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).