prop-2-enal

C3H3O+ — CID 6419342

IUPACprop-2-enal
SMILESC=[C+]C=O
InChIInChI=1S/C3H3O/c1-2-3-4/h3H,1H2/q+1
InChIKeyQDGFJPNGGCXWTF-UHFFFAOYSA-N
MW55.06 g/mol
LogP0.17
Rot. Bonds1

About prop-2-enal

prop-2-enal (PubChem CID 6419342) has the molecular formula C3H3O+ and a molecular weight of 55.06 g/mol. Its IUPAC name is prop-2-enal.

Molecular Properties

Compound Nameprop-2-enal
PubChem CID6419342
Molecular FormulaC3H3O+
Molecular Weight55.06 g/mol
Exact Mass55.02
IUPAC Nameprop-2-enal
SMILESC=[C+]C=O
InChIInChI=1S/C3H3O/c1-2-3-4/h3H,1H2/q+1
InChIKeyQDGFJPNGGCXWTF-UHFFFAOYSA-N
XLogP0.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50055.06
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze prop-2-enal 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 prop-2-enal?
The IUPAC name of prop-2-enal (CID 6419342) is prop-2-enal.
What is the SMILES notation for prop-2-enal?
The canonical SMILES for prop-2-enal is C=[C+]C=O.
What is the InChIKey of prop-2-enal?
The InChIKey is QDGFJPNGGCXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3O/c1-2-3-4/h3H,1H2/q+1.
What are the key properties of prop-2-enal?
prop-2-enal has a molecular weight of 55.06 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enal is sourced from PubChem (CID 6419342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).