Basic information
- Standard SMILES
COC(=O)CC(=O)CC(O)(CCC#Cc1ccccc1OC(F)(F)F)C1CCCC1- InChIKey
SYHOXBUQCKJYLT-UHFFFAOYSA-N- Molecular formula
- C22H25F3O5
- Average molar mass
- 426.4 g/mol
- Monoisotopic mass
- 426.16540838
Names & identifiers
- Preferred name
- 5-Cyclopentyl-5-hydroxy-3-oxo-9-(2-trifluoromethoxy-phenyl)-non-8-ynoic acid methyl ester
- IUPAC
- methyl 5-cyclopentyl-5-hydroxy-3-oxo-9-[2-(trifluoromethoxy)phenyl]non-8-ynoate
Names & synonyms
5-cyclopentyl-5-hydroxy-3-oxo-9-(2-trifluoromethoxy-phenyl)-non-8-ynoic acid methyl esterSCHEMBL3988969
Database identifiers
- PubChem CID
- 58762633
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 657
Related reactions
3 records
Compound notes
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