Basic information
- CAS
551958-89-5- Standard SMILES
O=C(O)C(=O)CC(O)(Cc1ccccc1)C(=O)O- InChIKey
JGBAARJQSUOCEE-UHFFFAOYSA-N- Molecular formula
- C12H12O6
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.0633881
Names & identifiers
- Preferred name
- 4-Benzyl-4-hydroxy-2-ketoglutaric acid
- IUPAC
- 2-benzyl-2-hydroxy-4-oxopentanedioic acid
Names & synonyms
4-benzyl-4-hydroxy-2-ketoglutaric acid551958-89-52-benzyl-2-hydroxy-4-oxopentanedioic acid4-phenylmethyl-4-hydroxy-2-oxoglutaric acidSCHEMBL559624DTXSID80436328JGBAARJQSUOCEE-UHFFFAOYSA-N4-phenylmethyl-4-hydroxy-2-ketoglutaric acid
Database identifiers
- CAS
551958-89-5- PubChem CID
- 10171474
- DTXSID
DTXSID80436328
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 344
Related reactions
20 records
Compound notes
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