Ethyl 2-acetyl-2-chloropent-4-enoate

C₉H₁₃ClO₃ — CID 14944590

About Ethyl 2-acetyl-2-chloropent-4-enoate

Ethyl 2-acetyl-2-chloropent-4-enoate (PubChem CID 14944590) has the molecular formula C₉H₁₃ClO₃ and a molecular weight of 204.65 g/mol. Its IUPAC name is ethyl 2-acetyl-2-chloropent-4-enoate.

Molecular Properties

• Compound Name: Ethyl 2-acetyl-2-chloropent-4-enoate
• PubChem CID: 14944590
• Molecular Formula: C₉H₁₃ClO₃
• Molecular Weight: 204.65 g/mol
• Exact Mass: 204.06
• IUPAC Name: ethyl 2-acetyl-2-chloropent-4-enoate
• SMILES: C=CCC(Cl)(C(C)=O)C(=O)OCC
• InChI: InChI=1S/C9H13ClO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3
• InChIKey: KGSMOFCUZBTAMV-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.65
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-acetyl-2-chloropent-4-enoate?

The IUPAC name of Ethyl 2-acetyl-2-chloropent-4-enoate (CID 14944590) is ethyl 2-acetyl-2-chloropent-4-enoate.

What is the SMILES notation for Ethyl 2-acetyl-2-chloropent-4-enoate?

The canonical SMILES for Ethyl 2-acetyl-2-chloropent-4-enoate is C=CCC(Cl)(C(C)=O)C(=O)OCC.

What is the InChIKey of Ethyl 2-acetyl-2-chloropent-4-enoate?

The InChIKey is KGSMOFCUZBTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3.

What are the key properties of Ethyl 2-acetyl-2-chloropent-4-enoate?

Ethyl 2-acetyl-2-chloropent-4-enoate has a molecular weight of 204.65 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-acetyl-2-chloropent-4-enoate is sourced from PubChem (CID 14944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14944590 — identifiers, structure, computed properties (public domain)

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