1,2-Benzenedicarboxylic acid, mono(2-carboxyhexyl) ester
Basic information
- CAS
82975-91-5- Standard SMILES
CCCCC(COC(=O)c1ccccc1C(=O)O)C(=O)O- InChIKey
FODZFSZQPSMJMC-UHFFFAOYSA-N- Molecular formula
- C15H18O6
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.11033829
Names & identifiers
- Preferred name
- 1,2-Benzenedicarboxylic acid, mono(2-carboxyhexyl) ester
- IUPAC
- 2-(2-carboxyhexoxycarbonyl)benzoic acid
Names & synonyms
82975-91-51,2-Benzenedicarboxylic acid, mono(2-carboxyhexyl) esterSCHEMBL31588946DTXSID3010030362-{[(2-carboxyhexyl)oxy]carbonyl}benzoic acid
Database identifiers
- CAS
82975-91-5- PubChem CID
- 187352
- DTXSID
DTXSID301003036
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 378
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Compound notes
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