Octa-2,4,6-triyn-1-ol

C₈H₆O — CID 11679812

About Octa-2,4,6-triyn-1-ol

Octa-2,4,6-triyn-1-ol (PubChem CID 11679812) has the molecular formula C₈H₆O and a molecular weight of 118.13 g/mol. Its IUPAC name is octa-2,4,6-triyn-1-ol.

Molecular Properties

• Compound Name: Octa-2,4,6-triyn-1-ol
• PubChem CID: 11679812
• Molecular Formula: C₈H₆O
• Molecular Weight: 118.13 g/mol
• Exact Mass: 118.04
• IUPAC Name: octa-2,4,6-triyn-1-ol
• SMILES: CC#CC#CC#CCO
• InChI: InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3
• InChIKey: CDDRQTICNABTAT-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	118.13
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Octa-2,4,6-triyn-1-ol?

The IUPAC name of Octa-2,4,6-triyn-1-ol (CID 11679812) is octa-2,4,6-triyn-1-ol.

What is the SMILES notation for Octa-2,4,6-triyn-1-ol?

The canonical SMILES for Octa-2,4,6-triyn-1-ol is CC#CC#CC#CCO.

What is the InChIKey of Octa-2,4,6-triyn-1-ol?

The InChIKey is CDDRQTICNABTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3.

What are the key properties of Octa-2,4,6-triyn-1-ol?

Octa-2,4,6-triyn-1-ol has a molecular weight of 118.13 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Octa-2,4,6-triyn-1-ol is sourced from PubChem (CID 11679812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11679812 — identifiers, structure, computed properties (public domain)

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