Hex-5-en-1-yl benzofuran-2-carboxylate

C₁₅H₁₆O₃ — CID 154711242

About Hex-5-en-1-yl benzofuran-2-carboxylate

Hex-5-en-1-yl benzofuran-2-carboxylate (PubChem CID 154711242) has the molecular formula C₁₅H₁₆O₃ and a molecular weight of 244.29 g/mol. Its IUPAC name is hex-5-enyl 1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: Hex-5-en-1-yl benzofuran-2-carboxylate
• PubChem CID: 154711242
• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.29 g/mol
• Exact Mass: 244.11
• IUPAC Name: hex-5-enyl 1-benzofuran-2-carboxylate
• SMILES: C=CCCCCOC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C15H16O3/c1-2-3-4-7-10-17-15(16)14-11-12-8-5-6-9-13(12)18-14/h2,5-6,8-9,11H,1,3-4,7,10H2
• InChIKey: MNDDKNDJAFPGGA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.29
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Hex-5-en-1-yl benzofuran-2-carboxylate?

The IUPAC name of Hex-5-en-1-yl benzofuran-2-carboxylate (CID 154711242) is hex-5-enyl 1-benzofuran-2-carboxylate.

What is the SMILES notation for Hex-5-en-1-yl benzofuran-2-carboxylate?

The canonical SMILES for Hex-5-en-1-yl benzofuran-2-carboxylate is C=CCCCCOC(=O)c1cc2ccccc2o1.

What is the InChIKey of Hex-5-en-1-yl benzofuran-2-carboxylate?

The InChIKey is MNDDKNDJAFPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-2-3-4-7-10-17-15(16)14-11-12-8-5-6-9-13(12)18-14/h2,5-6,8-9,11H,1,3-4,7,10H2.

What are the key properties of Hex-5-en-1-yl benzofuran-2-carboxylate?

Hex-5-en-1-yl benzofuran-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Hex-5-en-1-yl benzofuran-2-carboxylate is sourced from PubChem (CID 154711242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154711242 — identifiers, structure, computed properties (public domain)

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