2-ethoxybut-1-en-3-yne

C6H8O — CID 119097331

IUPAC2-ethoxybut-1-en-3-yne
SMILESC#CC(=C)OCC
InChIInChI=1S/C6H8O/c1-4-6(3)7-5-2/h1H,3,5H2,2H3
InChIKeyOTKHWDOROQIXMX-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.17
Rot. Bonds2

About 2-ethoxybut-1-en-3-yne

2-ethoxybut-1-en-3-yne (PubChem CID 119097331) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-ethoxybut-1-en-3-yne.

Molecular Properties

Compound Name2-ethoxybut-1-en-3-yne
PubChem CID119097331
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-ethoxybut-1-en-3-yne
SMILESC#CC(=C)OCC
InChIInChI=1S/C6H8O/c1-4-6(3)7-5-2/h1H,3,5H2,2H3
InChIKeyOTKHWDOROQIXMX-UHFFFAOYSA-N
XLogP1.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-ethoxybut-1-en-3-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybut-1-en-3-yne?
The IUPAC name of 2-ethoxybut-1-en-3-yne (CID 119097331) is 2-ethoxybut-1-en-3-yne.
What is the SMILES notation for 2-ethoxybut-1-en-3-yne?
The canonical SMILES for 2-ethoxybut-1-en-3-yne is C#CC(=C)OCC.
What is the InChIKey of 2-ethoxybut-1-en-3-yne?
The InChIKey is OTKHWDOROQIXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-4-6(3)7-5-2/h1H,3,5H2,2H3.
What are the key properties of 2-ethoxybut-1-en-3-yne?
2-ethoxybut-1-en-3-yne has a molecular weight of 96.13 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybut-1-en-3-yne is sourced from PubChem (CID 119097331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).