1-ethoxyprop-2-enylideneoxidanium

C5H9O2+ — CID 21363484

IUPAC1-ethoxyprop-2-enylideneoxidanium
SMILES[H]/[O+]=C(\C=C)OCC
InChIInChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3/p+1
InChIKeyJIGUQPWFLRLWPJ-UHFFFAOYSA-O
MW101.12 g/mol
LogP0.71
Rot. Bonds2

About 1-ethoxyprop-2-enylideneoxidanium

1-ethoxyprop-2-enylideneoxidanium (PubChem CID 21363484) has the molecular formula C5H9O2+ and a molecular weight of 101.12 g/mol. Its IUPAC name is 1-ethoxyprop-2-enylideneoxidanium.

Molecular Properties

Compound Name1-ethoxyprop-2-enylideneoxidanium
PubChem CID21363484
Molecular FormulaC5H9O2+
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name1-ethoxyprop-2-enylideneoxidanium
SMILES[H]/[O+]=C(\C=C)OCC
InChIInChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3/p+1
InChIKeyJIGUQPWFLRLWPJ-UHFFFAOYSA-O
XLogP0.71
TPSA30.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.12
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-ethoxyprop-2-enylideneoxidanium 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 1-ethoxyprop-2-enylideneoxidanium?
The IUPAC name of 1-ethoxyprop-2-enylideneoxidanium (CID 21363484) is 1-ethoxyprop-2-enylideneoxidanium.
What is the SMILES notation for 1-ethoxyprop-2-enylideneoxidanium?
The canonical SMILES for 1-ethoxyprop-2-enylideneoxidanium is [H]/[O+]=C(\C=C)OCC.
What is the InChIKey of 1-ethoxyprop-2-enylideneoxidanium?
The InChIKey is JIGUQPWFLRLWPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3/p+1.
What are the key properties of 1-ethoxyprop-2-enylideneoxidanium?
1-ethoxyprop-2-enylideneoxidanium has a molecular weight of 101.12 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyprop-2-enylideneoxidanium is sourced from PubChem (CID 21363484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).