1-Cyclohexyl-1-butyne

C₁₀H₁₆ — CID 11320961

About 1-Cyclohexyl-1-butyne

1-Cyclohexyl-1-butyne (PubChem CID 11320961) has the molecular formula C₁₀H₁₆ and a molecular weight of 136.24 g/mol. Its IUPAC name is but-1-ynylcyclohexane.

Molecular Properties

• Compound Name: 1-Cyclohexyl-1-butyne
• PubChem CID: 11320961
• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.24 g/mol
• Exact Mass: 136.13
• IUPAC Name: but-1-ynylcyclohexane
• SMILES: CCC#CC1CCCCC1
• InChI: InChI=1S/C10H16/c1-2-3-7-10-8-5-4-6-9-10/h10H,2,4-6,8-9H2,1H3
• InChIKey: KSPLOOKXNGXEKI-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 0.00 Ų
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	136.24
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-Cyclohexyl-1-butyne?

The IUPAC name of 1-Cyclohexyl-1-butyne (CID 11320961) is but-1-ynylcyclohexane.

What is the SMILES notation for 1-Cyclohexyl-1-butyne?

The canonical SMILES for 1-Cyclohexyl-1-butyne is CCC#CC1CCCCC1.

What is the InChIKey of 1-Cyclohexyl-1-butyne?

The InChIKey is KSPLOOKXNGXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-2-3-7-10-8-5-4-6-9-10/h10H,2,4-6,8-9H2,1H3.

What are the key properties of 1-Cyclohexyl-1-butyne?

1-Cyclohexyl-1-butyne has a molecular weight of 136.24 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Cyclohexyl-1-butyne is sourced from PubChem (CID 11320961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11320961 — identifiers, structure, computed properties (public domain)

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