Basic information
- CAS
85896-59-9- Standard SMILES
O=C(O)C(=O)C=Cc1ccccc1C(=O)O- InChIKey
APKXMKWCGDBYNV-UHFFFAOYSA-N- Molecular formula
- C11H8O5
- Average molar mass
- 220.18 g/mol
- Monoisotopic mass
- 220.03717335
Names & identifiers
- Preferred name
- 2-(3-Carboxy-3-oxoprop-1-en-1-yl)benzoic acid
- IUPAC
- 2-(3-carboxy-3-oxoprop-1-enyl)benzoic acid
Names & synonyms
2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acido-carboxybenzalpyruvic acidSCHEMBL638414SCHEMBL29773448DTXSID1012531882-(3-Carboxy-3-oxo-1-propen-1-yl)benzoic acid
Database identifiers
- CAS
85896-59-9- PubChem CID
- 128786
- DTXSID
DTXSID101253188
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 331
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…