5-ethoxypent-1-yne

C7H12O — CID 13149570

About 5-ethoxypent-1-yne

5-ethoxypent-1-yne (PubChem CID 13149570) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 5-ethoxypent-1-yne.

Molecular Properties

• Compound Name: 5-ethoxypent-1-yne
• PubChem CID: 13149570
• Molecular Formula: C7H12O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.09
• IUPAC Name: 5-ethoxypent-1-yne
• SMILES: C#CCCCOCC
• InChI: InChI=1S/C7H12O/c1-3-5-6-7-8-4-2/h1H,4-7H2,2H3
• InChIKey: XJSCYSHJAHCWTE-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	112.17
LogP ≤ 5	1.44
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethoxypent-1-yne?

The IUPAC name of 5-ethoxypent-1-yne (CID 13149570) is 5-ethoxypent-1-yne.

What is the SMILES notation for 5-ethoxypent-1-yne?

The canonical SMILES for 5-ethoxypent-1-yne is C#CCCCOCC.

What is the InChIKey of 5-ethoxypent-1-yne?

The InChIKey is XJSCYSHJAHCWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-5-6-7-8-4-2/h1H,4-7H2,2H3.

What are the key properties of 5-ethoxypent-1-yne?

5-ethoxypent-1-yne has a molecular weight of 112.17 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxypent-1-yne is sourced from PubChem (CID 13149570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).