5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine

C₁₆H₃₀N₂ — CID 113478280

About 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine

5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine (PubChem CID 113478280) has the molecular formula C₁₆H₃₀N₂ and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine.

Molecular Properties

• Compound Name: 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine
• PubChem CID: 113478280
• Molecular Formula: C₁₆H₃₀N₂
• Molecular Weight: 250.43 g/mol
• Exact Mass: 250.24
• IUPAC Name: 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine
• SMILES: C#CCC(CC)N1CC(C(C)(C)C)NCC1CC
• InChI: InChI=1S/C16H30N2/c1-7-10-13(8-2)18-12-15(16(4,5)6)17-11-14(18)9-3/h1,13-15,17H,8-12H2,2-6H3
• InChIKey: CJFCOWZSBUSSIS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.43
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine?

The IUPAC name of 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine (CID 113478280) is 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine.

What is the SMILES notation for 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine?

The canonical SMILES for 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine is C#CCC(CC)N1CC(C(C)(C)C)NCC1CC.

What is the InChIKey of 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine?

The InChIKey is CJFCOWZSBUSSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-7-10-13(8-2)18-12-15(16(4,5)6)17-11-14(18)9-3/h1,13-15,17H,8-12H2,2-6H3.

What are the key properties of 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine?

5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine has a molecular weight of 250.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-ethyl-1-hex-5-yn-3-ylpiperazine is sourced from PubChem (CID 113478280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113478280 — identifiers, structure, computed properties (public domain)

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