Icosane-4,15-dione

C₂₀H₃₈O₂ — CID 123287171

About Icosane-4,15-dione

Icosane-4,15-dione (PubChem CID 123287171) has the molecular formula C₂₀H₃₈O₂ and a molecular weight of 310.52 g/mol. Its IUPAC name is icosane-4,15-dione.

Molecular Properties

• Compound Name: Icosane-4,15-dione
• PubChem CID: 123287171
• Molecular Formula: C₂₀H₃₈O₂
• Molecular Weight: 310.52 g/mol
• Exact Mass: 310.29
• IUPAC Name: icosane-4,15-dione
• SMILES: CCCCCC(=O)CCCCCCCCCCC(=O)CCC
• InChI: InChI=1S/C20H38O2/c1-3-5-12-16-20(22)18-14-11-9-7-6-8-10-13-17-19(21)15-4-2/h3-18H2,1-2H3
• InChIKey: UKDMCKZYHJKEDM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.52
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Icosane-4,15-dione?

The IUPAC name of Icosane-4,15-dione (CID 123287171) is icosane-4,15-dione.

What is the SMILES notation for Icosane-4,15-dione?

The canonical SMILES for Icosane-4,15-dione is CCCCCC(=O)CCCCCCCCCCC(=O)CCC.

What is the InChIKey of Icosane-4,15-dione?

The InChIKey is UKDMCKZYHJKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-12-16-20(22)18-14-11-9-7-6-8-10-13-17-19(21)15-4-2/h3-18H2,1-2H3.

What are the key properties of Icosane-4,15-dione?

Icosane-4,15-dione has a molecular weight of 310.52 g/mol, XLogP of 6.41, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Icosane-4,15-dione is sourced from PubChem (CID 123287171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123287171 — identifiers, structure, computed properties (public domain)

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