3-oxabicyclo[3.3.1]non-6-ene

C₈H₁₂O — CID 15744627

About 3-oxabicyclo[3.3.1]non-6-ene

3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 15744627) has the molecular formula C₈H₁₂O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

• Compound Name: 3-oxabicyclo[3.3.1]non-6-ene
• PubChem CID: 15744627
• Molecular Formula: C₈H₁₂O
• Molecular Weight: 124.18 g/mol
• Exact Mass: 124.09
• IUPAC Name: 3-oxabicyclo[3.3.1]non-6-ene
• SMILES: C1=CC2COCC(C1)C2
• InChI: InChI=1S/C8H12O/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-8H,3-6H2
• InChIKey: URSHMLVALYJDFD-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	124.18
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxabicyclo[3.3.1]non-6-ene?

The IUPAC name of 3-oxabicyclo[3.3.1]non-6-ene (CID 15744627) is 3-oxabicyclo[3.3.1]non-6-ene.

What is the SMILES notation for 3-oxabicyclo[3.3.1]non-6-ene?

The canonical SMILES for 3-oxabicyclo[3.3.1]non-6-ene is C1=CC2COCC(C1)C2.

What is the InChIKey of 3-oxabicyclo[3.3.1]non-6-ene?

The InChIKey is URSHMLVALYJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-8H,3-6H2.

What are the key properties of 3-oxabicyclo[3.3.1]non-6-ene?

3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 124.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 15744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15744627 — identifiers, structure, computed properties (public domain)

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