Decoquinate

C₂₄H₃₅NO₅ — CID 29112

About Decoquinate

Decoquinate (PubChem CID 29112) has the molecular formula C₂₄H₃₅NO₅ and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: Decoquinate
• PubChem CID: 29112
• Molecular Formula: C₂₄H₃₅NO₅
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.25
• IUPAC Name: ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
• SMILES: CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC
• InChI: InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
• InChIKey: JHAYEQICABJSTP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Decoquinate?

The IUPAC name of Decoquinate (CID 29112) is ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate.

What is the SMILES notation for Decoquinate?

The canonical SMILES for Decoquinate is CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC.

What is the InChIKey of Decoquinate?

The InChIKey is JHAYEQICABJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26).

What are the key properties of Decoquinate?

Decoquinate has a molecular weight of 417.55 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Decoquinate is sourced from PubChem (CID 29112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 29112 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5670 — approved-drug record (CC BY-SA 4.0)

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