3-ethenoxyprop-1-yne

C5H6O — CID 12755802

IUPAC3-ethenoxyprop-1-yne
SMILESC#CCOC=C
InChIInChI=1S/C5H6O/c1-3-5-6-4-2/h1,4H,2,5H2
InChIKeyRWZSJVGXOARUKI-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.78
Rot. Bonds2

About 3-ethenoxyprop-1-yne

3-ethenoxyprop-1-yne (PubChem CID 12755802) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is 3-ethenoxyprop-1-yne.

Molecular Properties

Compound Name3-ethenoxyprop-1-yne
PubChem CID12755802
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Name3-ethenoxyprop-1-yne
SMILESC#CCOC=C
InChIInChI=1S/C5H6O/c1-3-5-6-4-2/h1,4H,2,5H2
InChIKeyRWZSJVGXOARUKI-UHFFFAOYSA-N
XLogP0.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethenoxyprop-1-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 3-ethenoxyprop-1-yne?
The IUPAC name of 3-ethenoxyprop-1-yne (CID 12755802) is 3-ethenoxyprop-1-yne.
What is the SMILES notation for 3-ethenoxyprop-1-yne?
The canonical SMILES for 3-ethenoxyprop-1-yne is C#CCOC=C.
What is the InChIKey of 3-ethenoxyprop-1-yne?
The InChIKey is RWZSJVGXOARUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-3-5-6-4-2/h1,4H,2,5H2.
What are the key properties of 3-ethenoxyprop-1-yne?
3-ethenoxyprop-1-yne has a molecular weight of 82.10 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxyprop-1-yne is sourced from PubChem (CID 12755802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).