cis-(1S,3R)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Basic information
- CAS
735275-06-6- Standard SMILES
Cc1cccc(C(=O)C[C@@H]2CCC[C@H](C(=O)O)C2)c1- InChIKey
JHRSKEGQMKSWEL-OCCSQVGLSA-N- Molecular formula
- C16H20O3
- Average molar mass
- 260.33 g/mol
- Monoisotopic mass
- 260.1412445
Names & identifiers
- Preferred name
- cis-(1S,3R)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- English name
- cis-3-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- Molecular formula
- C16H20O3
- Molecular weight
- 260.33
Names & synonyms
735275-06-6DTXSID001151535DB-197958(1S,3R)-3-[2-(m-tolyl)-2-oxo-ethyl]cyclohexanecarboxylic acid(1S,3R)-3-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acidrel-(1R,3S)-3-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexanecarboxylic acidcis-3-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-[2-(3-methylphenyl)-2-oxoethyl]-, (1R,3S)-rel-
Database identifiers
- CAS
735275-06-6- PubChem CID
- 53471364
- DTXSID
DTXSID001151535
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Boiling point
- 437.4 · 437.4±18.0 °C(Predicted)
- Density
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- pka
- 4.69 · 4.69±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…