Decanedioic acid, 1,10-dinonyl ester

C₂₈H₅₄O₄ — CID 20075

About Decanedioic acid, 1,10-dinonyl ester

Decanedioic acid, 1,10-dinonyl ester (PubChem CID 20075) has the molecular formula C₂₈H₅₄O₄ and a molecular weight of 454.74 g/mol. Its IUPAC name is dinonyl decanedioate.

Molecular Properties

• Compound Name: Decanedioic acid, 1,10-dinonyl ester
• PubChem CID: 20075
• Molecular Formula: C₂₈H₅₄O₄
• Molecular Weight: 454.74 g/mol
• Exact Mass: 454.40
• IUPAC Name: dinonyl decanedioate
• SMILES: CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
• InChI: InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
• InChIKey: VNTXONBESJNLBI-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Decanedioic acid, 1,10-dinonyl ester?

The IUPAC name of Decanedioic acid, 1,10-dinonyl ester (CID 20075) is dinonyl decanedioate.

What is the SMILES notation for Decanedioic acid, 1,10-dinonyl ester?

The canonical SMILES for Decanedioic acid, 1,10-dinonyl ester is CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC.

What is the InChIKey of Decanedioic acid, 1,10-dinonyl ester?

The InChIKey is VNTXONBESJNLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3.

What are the key properties of Decanedioic acid, 1,10-dinonyl ester?

Decanedioic acid, 1,10-dinonyl ester has a molecular weight of 454.74 g/mol, XLogP of 8.69, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Decanedioic acid, 1,10-dinonyl ester is sourced from PubChem (CID 20075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20075 — identifiers, structure, computed properties (public domain)

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