Basic information
- CAS
96573-37-4- Standard SMILES
CCC(=O)c1c(O)c(C)c(O)c(C=O)c1O- InChIKey
MMQZHVUMLYIZRL-UHFFFAOYSA-N- Molecular formula
- C11H12O5
- Average molar mass
- 224.21 g/mol
- Monoisotopic mass
- 224.06847348
Names & identifiers
- Preferred name
- Benzaldehyde, 2,4,6-trihydroxy-3-methyl-5-(1-oxopropyl)-
- IUPAC
- 2,4,6-trihydroxy-3-methyl-5-propanoylbenzaldehyde
Names & synonyms
96573-37-4Benzaldehyde, 2,4,6-trihydroxy-3-methyl-5-(1-oxopropyl)-DTXSID00469597RefChem:321107DTXCID904204152,4,6-trihydroxy-3-methyl-5-propanoyl-benzaldehydeCHEMBL2249442,4,6-TRIHYDROXY-3-METHYL-5-PROPANOYLBENZALDEHYDE2,4,6-trihydroxy-3-methyl-5-(1-oxopropyl)benzaldehyde
Database identifiers
- CAS
96573-37-4- PubChem CID
- 11622690
- DTXSID
DTXSID00469597- ChEMBL
CHEMBL224944
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 278
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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