octadecyl 4-oxo-1H-pyridine-2-carboxylate

C24H41NO3 — CID 58805835

IUPACoctadecyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)23-21-22(26)18-19-25-23/h18-19,21H,2-17,20H2,1H3,(H,25,26)
InChIKeyRESSUXGMTXLWJO-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.79
Rot. Bonds18

About octadecyl 4-oxo-1H-pyridine-2-carboxylate

octadecyl 4-oxo-1H-pyridine-2-carboxylate (PubChem CID 58805835) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is octadecyl 4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameoctadecyl 4-oxo-1H-pyridine-2-carboxylate
PubChem CID58805835
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Nameoctadecyl 4-oxo-1H-pyridine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(=O)cc[nH]1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)23-21-22(26)18-19-25-23/h18-19,21H,2-17,20H2,1H3,(H,25,26)
InChIKeyRESSUXGMTXLWJO-UHFFFAOYSA-N
XLogP6.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
hexyl 1H-indole-5-carboxylate
CID 90708672
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
octyl 6-oxo-1H-pyridine-3-carboxylate
CID 139746456
dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
CID 175778873
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of octadecyl 4-oxo-1H-pyridine-2-carboxylate (CID 58805835) is octadecyl 4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for octadecyl 4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for octadecyl 4-oxo-1H-pyridine-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1cc(=O)cc[nH]1.
What is the InChIKey of octadecyl 4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is RESSUXGMTXLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)23-21-22(26)18-19-25-23/h18-19,21H,2-17,20H2,1H3,(H,25,26).
What are the key properties of octadecyl 4-oxo-1H-pyridine-2-carboxylate?
octadecyl 4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 391.60 g/mol, XLogP of 6.79, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 58805835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).