Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate

C₁₁H₁₆O₃ — CID 135037921

About Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate

Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate (PubChem CID 135037921) has the molecular formula C₁₁H₁₆O₃ and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate.

Molecular Properties

• Compound Name: Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
• PubChem CID: 135037921
• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.25 g/mol
• Exact Mass: 196.11
• IUPAC Name: ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
• SMILES: CCOC(=O)CC(=O)CC1CC=CC1
• InChI: InChI=1S/C11H16O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h3-4,9H,2,5-8H2,1H3
• InChIKey: INYDSIGNGLJGBQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.25
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 4-cyclopent-3-en-1-yl-3-oxobutanoate?

The IUPAC name of Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate (CID 135037921) is ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate.

What is the SMILES notation for Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate?

The canonical SMILES for Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate is CCOC(=O)CC(=O)CC1CC=CC1.

What is the InChIKey of Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate?

The InChIKey is INYDSIGNGLJGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h3-4,9H,2,5-8H2,1H3.

What are the key properties of Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate?

Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate is sourced from PubChem (CID 135037921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135037921 — identifiers, structure, computed properties (public domain)

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