vanillin

Ligand id: 6412

Name: vanillin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 46.53
Molecular weight 152.05
XLogP 1.04
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
4-Hydroxy-3-methoxybenzaldehyde
Synonyms
vanilla
Database Links
CAS Registry No. 121-33-5 (source: SciFinder)
ChEBI CHEBI:18346
ChEMBL Ligand CHEMBL13883
PubChem CID 1183
RCSB PDB Ligand V55
Search Google for chemical match using the InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MWOOGOJBHIARFG
Wikipedia Vanillin
Comments
Natural extract of the vanilla bean, now also available as a synthetic compound.