But-1-en-3-yne;methanol

C₅H₈O — CID 158856275

About But-1-en-3-yne;methanol

But-1-en-3-yne;methanol (PubChem CID 158856275) has the molecular formula C₅H₈O and a molecular weight of 84.12 g/mol. Its IUPAC name is but-1-en-3-yne;methanol.

Molecular Properties

• Compound Name: But-1-en-3-yne;methanol
• PubChem CID: 158856275
• Molecular Formula: C₅H₈O
• Molecular Weight: 84.12 g/mol
• Exact Mass: 84.06
• IUPAC Name: but-1-en-3-yne;methanol
• SMILES: C#CC=C.CO
• InChI: InChI=1S/C4H4.CH4O/c1-3-4-2;1-2/h1,4H,2H2;2H,1H3
• InChIKey: JACAIVOLFFQQGT-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 6
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	84.12
LogP ≤ 5	0.41
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 But-1-en-3-yne;methanol?

The IUPAC name of But-1-en-3-yne;methanol (CID 158856275) is but-1-en-3-yne;methanol.

What is the SMILES notation for But-1-en-3-yne;methanol?

The canonical SMILES for But-1-en-3-yne;methanol is C#CC=C.CO.

What is the InChIKey of But-1-en-3-yne;methanol?

The InChIKey is JACAIVOLFFQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4.CH4O/c1-3-4-2;1-2/h1,4H,2H2;2H,1H3.

What are the key properties of But-1-en-3-yne;methanol?

But-1-en-3-yne;methanol has a molecular weight of 84.12 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for But-1-en-3-yne;methanol is sourced from PubChem (CID 158856275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158856275 — identifiers, structure, computed properties (public domain)

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