4-Oxepincarboxylic acid
Basic information
- CAS
500887-58-1- Standard SMILES
O=C(O)C1=CC=COC=C1- InChIKey
QMWWZGBQNZGNGM-UHFFFAOYSA-N- Molecular formula
- C7H6O3
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.03169405
Names & identifiers
- Preferred name
- 4-Oxepincarboxylic acid
- IUPAC
- oxepine-4-carboxylic acid
Names & synonyms
4-Oxepincarboxylic acid500887-58-1DTXSID10305215RefChem:295211DTXCID20256345oxepine-4-carboxylic acidSCHEMBL4609316NSC169783AKOS006386799NSC-169783
Database identifiers
- CAS
500887-58-1- PubChem CID
- 298077
- DTXSID
DTXSID10305215
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 223
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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