Basic information
- CAS
1215981-26-2- Standard SMILES
COc1ccc(C(=O)O)cc1C(=O)CCC(=O)O- InChIKey
RUGXFRPWVZCHCF-UHFFFAOYSA-N- Molecular formula
- C12H12O6
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.0633881
Names & identifiers
- Preferred name
- 3-(3-Carboxypropanoyl)-4-methoxybenzoic acid
- IUPAC
- 3-(3-carboxypropanoyl)-4-methoxybenzoic acid
Names & synonyms
SCHEMBL17211733DTXSID3012504353-(3-Carboxypropanoyl)-4-methoxybenzoic acid5-Carboxy-2-methoxy-I(3)-oxobenzenebutanoic acid1215981-26-2
Database identifiers
- CAS
1215981-26-2- PubChem CID
- 82052278
- DTXSID
DTXSID301250435
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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