propanal

C9H18O3 — CID 21294144

IUPACpropanal
SMILESCCC=O.CCC=O.CCC=O
InChIInChI=1S/3C3H6O/c3*1-2-3-4/h3*3H,2H2,1H3
InChIKeyAIOQGTCCKFXBAZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.79
Rot. Bonds3

About propanal

propanal (PubChem CID 21294144) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propanal.

Molecular Properties

Compound Namepropanal
PubChem CID21294144
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropanal
SMILESCCC=O.CCC=O.CCC=O
InChIInChI=1S/3C3H6O/c3*1-2-3-4/h3*3H,2H2,1H3
InChIKeyAIOQGTCCKFXBAZ-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propanal 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 propanal?
The IUPAC name of propanal (CID 21294144) is propanal.
What is the SMILES notation for propanal?
The canonical SMILES for propanal is CCC=O.CCC=O.CCC=O.
What is the InChIKey of propanal?
The InChIKey is AIOQGTCCKFXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H6O/c3*1-2-3-4/h3*3H,2H2,1H3.
What are the key properties of propanal?
propanal has a molecular weight of 174.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanal is sourced from PubChem (CID 21294144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).