Dipropyl 2-butoxyhexanedioate

C₁₆H₃₀O₅ — CID 141161507

About Dipropyl 2-butoxyhexanedioate

Dipropyl 2-butoxyhexanedioate (PubChem CID 141161507) has the molecular formula C₁₆H₃₀O₅ and a molecular weight of 302.41 g/mol. Its IUPAC name is dipropyl 2-butoxyhexanedioate.

Molecular Properties

• Compound Name: Dipropyl 2-butoxyhexanedioate
• PubChem CID: 141161507
• Molecular Formula: C₁₆H₃₀O₅
• Molecular Weight: 302.41 g/mol
• Exact Mass: 302.21
• IUPAC Name: dipropyl 2-butoxyhexanedioate
• SMILES: CCCCOC(CCCC(=O)OCCC)C(=O)OCCC
• InChI: InChI=1S/C16H30O5/c1-4-7-13-19-14(16(18)21-12-6-3)9-8-10-15(17)20-11-5-2/h14H,4-13H2,1-3H3
• InChIKey: VEPJDVVHISEMDW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
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 Dipropyl 2-butoxyhexanedioate?

The IUPAC name of Dipropyl 2-butoxyhexanedioate (CID 141161507) is dipropyl 2-butoxyhexanedioate.

What is the SMILES notation for Dipropyl 2-butoxyhexanedioate?

The canonical SMILES for Dipropyl 2-butoxyhexanedioate is CCCCOC(CCCC(=O)OCCC)C(=O)OCCC.

What is the InChIKey of Dipropyl 2-butoxyhexanedioate?

The InChIKey is VEPJDVVHISEMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-4-7-13-19-14(16(18)21-12-6-3)9-8-10-15(17)20-11-5-2/h14H,4-13H2,1-3H3.

What are the key properties of Dipropyl 2-butoxyhexanedioate?

Dipropyl 2-butoxyhexanedioate has a molecular weight of 302.41 g/mol, XLogP of 3.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Dipropyl 2-butoxyhexanedioate is sourced from PubChem (CID 141161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141161507 — identifiers, structure, computed properties (public domain)

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