Basic information
- CAS
31540-68-8- Standard SMILES
O=C(O)/C=C/CC(=O)C(=O)O- InChIKey
OOEDHTCVMHDXRH-HNQUOIGGSA-N- Molecular formula
- C6H6O5
- Average molar mass
- 158.11 g/mol
- Monoisotopic mass
- 158.02152329
Overview
4-oxalocrotonic acid has been reported in Pseudomonas pseudoalcaligenes with data available.
Names & identifiers
- Preferred name
- 4-Oxalocrotonate
- IUPAC
- (E)-5-oxohex-2-enedioic acid
Names & synonyms
4-OxalocrotonateRefChem:1071341Oxalocrotonate2-Hexenedioic acid, 5-oxo-4-oxalocrotonic acidSCHEMBL1332991
Database identifiers
- CAS
31540-68-8- PubChem CID
- 5773667
- Nikkaji
- J2.168.948C、J609.510K
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 215
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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