Basic information
- CAS
20665-95-6- Standard SMILES
O=C(O)C=CC(Cl)=CC(=O)O- InChIKey
ICMVYBXQDUXEEE-UHFFFAOYSA-N- Molecular formula
- C6H5ClO4
- Average molar mass
- 176.55 g/mol
- Monoisotopic mass
- 175.9876363
Names & identifiers
- Preferred name
- CID 417
- IUPAC
- 3-chlorohexa-2,4-dienedioic acid
Names & synonyms
SCHEMBL498748DTXSID001302843Q27117843
Database identifiers
- CAS
20665-95-6- PubChem CID
- 417
- DTXSID
DTXSID001302843
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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