hexyl 1-hexyl-6-oxopyridine-3-carboxylate

C18H29NO3 — CID 54222166

IUPAChexyl 1-hexyl-6-oxopyridine-3-carboxylate
SMILESCCCCCCOC(=O)c1ccc(=O)n(CCCCCC)c1
InChIInChI=1S/C18H29NO3/c1-3-5-7-9-13-19-15-16(11-12-17(19)20)18(21)22-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeyQDJADTQSFROGBZ-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.17
Rot. Bonds11

About hexyl 1-hexyl-6-oxopyridine-3-carboxylate

hexyl 1-hexyl-6-oxopyridine-3-carboxylate (PubChem CID 54222166) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is hexyl 1-hexyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namehexyl 1-hexyl-6-oxopyridine-3-carboxylate
PubChem CID54222166
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namehexyl 1-hexyl-6-oxopyridine-3-carboxylate
SMILESCCCCCCOC(=O)c1ccc(=O)n(CCCCCC)c1
InChIInChI=1S/C18H29NO3/c1-3-5-7-9-13-19-15-16(11-12-17(19)20)18(21)22-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeyQDJADTQSFROGBZ-UHFFFAOYSA-N
XLogP4.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 hexyl 1-hexyl-6-oxopyridine-3-carboxylate?
The IUPAC name of hexyl 1-hexyl-6-oxopyridine-3-carboxylate (CID 54222166) is hexyl 1-hexyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for hexyl 1-hexyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for hexyl 1-hexyl-6-oxopyridine-3-carboxylate is CCCCCCOC(=O)c1ccc(=O)n(CCCCCC)c1.
What is the InChIKey of hexyl 1-hexyl-6-oxopyridine-3-carboxylate?
The InChIKey is QDJADTQSFROGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-5-7-9-13-19-15-16(11-12-17(19)20)18(21)22-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3.
What are the key properties of hexyl 1-hexyl-6-oxopyridine-3-carboxylate?
hexyl 1-hexyl-6-oxopyridine-3-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-hexyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 54222166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).