octyl 2-oxopyridine-1-carboxylate

C14H21NO3 — CID 90425464

IUPACoctyl 2-oxopyridine-1-carboxylate
SMILESCCCCCCCCOC(=O)n1ccccc1=O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14(17)15-11-8-7-10-13(15)16/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeySEYJQQIJRWXUDG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.19
Rot. Bonds7

About octyl 2-oxopyridine-1-carboxylate

octyl 2-oxopyridine-1-carboxylate (PubChem CID 90425464) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is octyl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Nameoctyl 2-oxopyridine-1-carboxylate
PubChem CID90425464
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameoctyl 2-oxopyridine-1-carboxylate
SMILESCCCCCCCCOC(=O)n1ccccc1=O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14(17)15-11-8-7-10-13(15)16/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeySEYJQQIJRWXUDG-UHFFFAOYSA-N
XLogP3.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.19
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 octyl 2-oxopyridine-1-carboxylate?
The IUPAC name of octyl 2-oxopyridine-1-carboxylate (CID 90425464) is octyl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for octyl 2-oxopyridine-1-carboxylate?
The canonical SMILES for octyl 2-oxopyridine-1-carboxylate is CCCCCCCCOC(=O)n1ccccc1=O.
What is the InChIKey of octyl 2-oxopyridine-1-carboxylate?
The InChIKey is SEYJQQIJRWXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14(17)15-11-8-7-10-13(15)16/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of octyl 2-oxopyridine-1-carboxylate?
octyl 2-oxopyridine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 90425464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).