Basic information
- CAS
94201-97-5- Standard SMILES
COc1cc(C(=O)C=CC(=O)O)cc(OC)c1OC- InChIKey
PVCWLTQMJSUKGZ-UHFFFAOYSA-N- Molecular formula
- C13H14O6
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.07903816
Names & identifiers
- Preferred name
- 4-Oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
- IUPAC
- 4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
Names & synonyms
SCHEMBL6859777DTXSID20868806NS000665044-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
Database identifiers
- CAS
94201-97-5- PubChem CID
- 71278
- DTXSID
DTXSID20868806
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
1 records
Compound notes
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