Benzo-12-crown-4

C₁₂H₁₆O₄ — CID 586075

About Benzo-12-crown-4

Benzo-12-crown-4 (PubChem CID 586075) has the molecular formula C₁₂H₁₆O₄ and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-triene.

Molecular Properties

• Compound Name: Benzo-12-crown-4
• PubChem CID: 586075
• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.10
• IUPAC Name: 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-triene
• SMILES: c1ccc2c(c1)OCCOCCOCCO2
• InChI: InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2
• InChIKey: OAJNZFCPJVBYHB-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Benzo-12-crown-4?

The IUPAC name of Benzo-12-crown-4 (CID 586075) is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-triene.

What is the SMILES notation for Benzo-12-crown-4?

The canonical SMILES for Benzo-12-crown-4 is c1ccc2c(c1)OCCOCCOCCO2.

What is the InChIKey of Benzo-12-crown-4?

The InChIKey is OAJNZFCPJVBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2.

What are the key properties of Benzo-12-crown-4?

Benzo-12-crown-4 has a molecular weight of 224.26 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzo-12-crown-4 is sourced from PubChem (CID 586075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 586075 — identifiers, structure, computed properties (public domain)

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