Basic information
- CAS
676345-40-7- Standard SMILES
COC(=O)[C@@H]1C(=O)CC[C@H]1C(C)(C)C- InChIKey
MRMLEMZJBDWBPK-APPZFPTMSA-N- Molecular formula
- C11H18O3
- Average molar mass
- 198.26 g/mol
Names & identifiers
- Preferred name
- cis-methyl (1S,2R)-2-tert-butyl-5-oxocyclopentane-1-carboxylate
- IUPAC
- cis-methyl (1S,2R)-2-tert-butyl-5-oxocyclopentane-1-carboxylate
- English name
- Cyclopentanecarboxylic acid, 2-(1,1-dimethylethyl)-5-oxo-, methyl ester, (1S,2R)- (9CI)
- Molecular formula
- C11H18O3
- Molecular weight
- 198.26
Names & synonyms
676345-40-7Cyclopentanecarboxylic acid, 2-(1,1-dimethylethyl)-5-oxo-, methyl ester, (1S,2R)-Cyclopentanecarboxylic acid, 2-(1,1-dimethylethyl)-5-oxo-, methyl ester, (1S,2R)- (9CI)
Database identifiers
- CAS
676345-40-7
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Boiling point
- 261 · 261.0±33.0 °C(Predicted)
- Density
- 1.048 · 1.048±0.06 g/cm3(Predicted)
- pka
- 12.06 · 12.06±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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