(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile

C₁₄H₂₂N₂O₂ — CID 134606886

About (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile

(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile (PubChem CID 134606886) has the molecular formula C₁₄H₂₂N₂O₂ and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
• PubChem CID: 134606886
• Molecular Formula: C₁₄H₂₂N₂O₂
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.17
• IUPAC Name: (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
• SMILES: CCOC(C)(C)/C=C(\C#N)C(=O)N1CCCCC1
• InChI: InChI=1S/C14H22N2O2/c1-4-18-14(2,3)10-12(11-15)13(17)16-8-6-5-7-9-16/h10H,4-9H2,1-3H3/b12-10+
• InChIKey: UDEJXJYHQBVKJU-ZRDIBKRKSA-N
• XLogP: 2.26
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?

The IUPAC name of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile (CID 134606886) is (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile.

What is the SMILES notation for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?

The canonical SMILES for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile is CCOC(C)(C)/C=C(\C#N)C(=O)N1CCCCC1.

What is the InChIKey of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?

The InChIKey is UDEJXJYHQBVKJU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-18-14(2,3)10-12(11-15)13(17)16-8-6-5-7-9-16/h10H,4-9H2,1-3H3/b12-10+.

What are the key properties of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?

(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 134606886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134606886 — identifiers, structure, computed properties (public domain)

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