2-ethylidenepropanedial

C5H6O2 — CID 14116454

IUPAC2-ethylidenepropanedial
SMILESCC=C(C=O)C=O
InChIInChI=1S/C5H6O2/c1-2-5(3-6)4-7/h2-4H,1H3
InChIKeyQHMNKZOHLBKSBY-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.33
Rot. Bonds2

About 2-ethylidenepropanedial

2-ethylidenepropanedial (PubChem CID 14116454) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-ethylidenepropanedial.

Molecular Properties

Compound Name2-ethylidenepropanedial
PubChem CID14116454
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name2-ethylidenepropanedial
SMILESCC=C(C=O)C=O
InChIInChI=1S/C5H6O2/c1-2-5(3-6)4-7/h2-4H,1H3
InChIKeyQHMNKZOHLBKSBY-UHFFFAOYSA-N
XLogP0.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-ethylidenepropanedial 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-ethylidenepropanedial?
The IUPAC name of 2-ethylidenepropanedial (CID 14116454) is 2-ethylidenepropanedial.
What is the SMILES notation for 2-ethylidenepropanedial?
The canonical SMILES for 2-ethylidenepropanedial is CC=C(C=O)C=O.
What is the InChIKey of 2-ethylidenepropanedial?
The InChIKey is QHMNKZOHLBKSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-2-5(3-6)4-7/h2-4H,1H3.
What are the key properties of 2-ethylidenepropanedial?
2-ethylidenepropanedial has a molecular weight of 98.10 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidenepropanedial is sourced from PubChem (CID 14116454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).