9-hexylidene-1-oxaspiro[5.5]undecane

C₁₆H₂₈O — CID 118899973

About 9-hexylidene-1-oxaspiro[5.5]undecane

9-hexylidene-1-oxaspiro[5.5]undecane (PubChem CID 118899973) has the molecular formula C₁₆H₂₈O and a molecular weight of 236.40 g/mol. Its IUPAC name is 9-hexylidene-1-oxaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-hexylidene-1-oxaspiro[5.5]undecane
• PubChem CID: 118899973
• Molecular Formula: C₁₆H₂₈O
• Molecular Weight: 236.40 g/mol
• Exact Mass: 236.21
• IUPAC Name: 9-hexylidene-1-oxaspiro[5.5]undecane
• SMILES: CCCCCC=C1CCC2(CCCCO2)CC1
• InChI: InChI=1S/C16H28O/c1-2-3-4-5-8-15-9-12-16(13-10-15)11-6-7-14-17-16/h8H,2-7,9-14H2,1H3/b15-8-
• InChIKey: CBZHHFDPBGGECE-NVNXTCNLSA-N
• XLogP: 5.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	236.40
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 9-hexylidene-1-oxaspiro[5.5]undecane?

The IUPAC name of 9-hexylidene-1-oxaspiro[5.5]undecane (CID 118899973) is 9-hexylidene-1-oxaspiro[5.5]undecane.

What is the SMILES notation for 9-hexylidene-1-oxaspiro[5.5]undecane?

The canonical SMILES for 9-hexylidene-1-oxaspiro[5.5]undecane is CCCCCC=C1CCC2(CCCCO2)CC1.

What is the InChIKey of 9-hexylidene-1-oxaspiro[5.5]undecane?

The InChIKey is CBZHHFDPBGGECE-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H28O/c1-2-3-4-5-8-15-9-12-16(13-10-15)11-6-7-14-17-16/h8H,2-7,9-14H2,1H3/b15-8-.

What are the key properties of 9-hexylidene-1-oxaspiro[5.5]undecane?

9-hexylidene-1-oxaspiro[5.5]undecane has a molecular weight of 236.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hexylidene-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 118899973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118899973 — identifiers, structure, computed properties (public domain)

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