(1S,2R)-2-hydroxy-1-methyl-cyclohexanecarboxylic acid
Basic information
- CAS
666260-23-7- Standard SMILES
C[C@]1(C(=O)O)CCCC[C@H]1O- InChIKey
SUTIRHZOGNBYIH-SVRRBLITSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
Names & identifiers
- Preferred name
- (1S,2R)-2-hydroxy-1-methyl-cyclohexanecarboxylic acid
- IUPAC
- trans-(1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylic acid
- English name
- Cyclohexanecarboxylic acid, 2-hydroxy-1-methyl-, (1R,2S)-rel- (9CI)
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
SCHEMBL16393772SUTIRHZOGNBYIH-SVRRBLITSA-N(1S,2R)-2-hydroxy-1-methyl-cyclohexanecarboxylic acid(+)-(1S,2R)-2-hydroxy-1-methylcyclohexane carboxylic acid1645564-78-8Cyclohexanecarboxylic acid, 2-hydroxy-1-methyl-, (1R,2S)-rel-Cyclohexanecarboxylic acid, 2-hydroxy-1-methyl-, (1R,2S)-rel- (9CI)
Database identifiers
- CAS
666260-23-7
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 299.239 · 299.239±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.18 · 1.180±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.22 · 5.220±0.50(predicted)
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Compound notes
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