Hexa-2,5-diyn-1-ol

C₆H₆O — CID 18995710

About Hexa-2,5-diyn-1-ol

Hexa-2,5-diyn-1-ol (PubChem CID 18995710) has the molecular formula C₆H₆O and a molecular weight of 94.11 g/mol. Its IUPAC name is hexa-2,5-diyn-1-ol.

Molecular Properties

• Compound Name: Hexa-2,5-diyn-1-ol
• PubChem CID: 18995710
• Molecular Formula: C₆H₆O
• Molecular Weight: 94.11 g/mol
• Exact Mass: 94.04
• IUPAC Name: hexa-2,5-diyn-1-ol
• SMILES: C#CCC#CCO
• InChI: InChI=1S/C6H6O/c1-2-3-4-5-6-7/h1,7H,3,6H2
• InChIKey: SIEPANZCUNTIDB-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	94.11
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 Hexa-2,5-diyn-1-ol?

The IUPAC name of Hexa-2,5-diyn-1-ol (CID 18995710) is hexa-2,5-diyn-1-ol.

What is the SMILES notation for Hexa-2,5-diyn-1-ol?

The canonical SMILES for Hexa-2,5-diyn-1-ol is C#CCC#CCO.

What is the InChIKey of Hexa-2,5-diyn-1-ol?

The InChIKey is SIEPANZCUNTIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-2-3-4-5-6-7/h1,7H,3,6H2.

What are the key properties of Hexa-2,5-diyn-1-ol?

Hexa-2,5-diyn-1-ol has a molecular weight of 94.11 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 Hexa-2,5-diyn-1-ol is sourced from PubChem (CID 18995710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18995710 — identifiers, structure, computed properties (public domain)

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