cis-(1S,3R)-3-(3-methylbenzoyl)cyclohexane-1-carboxylic acid
Basic information
- CAS
735269-69-9- Standard SMILES
Cc1cccc(C(=O)[C@@H]2CCC[C@H](C(=O)O)C2)c1- InChIKey
CRVGWBFUJRSQOX-OLZOCXBDSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Names & identifiers
- Preferred name
- cis-(1S,3R)-3-(3-methylbenzoyl)cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-(3-methylbenzoyl)cyclohexane-1-carboxylic acid
- English name
- cis-3-(3-Methylbenzoyl)cyclohexane-1-carboxylic acid
- Molecular formula
- C15H18O3
- Molecular weight
- 246.3
Names & synonyms
735269-69-9CIS-3-(3-METHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACID(1S,3R)-3-(3-METHYLBENZOYL)CYCLOHEXANE-1-CARBOXYLIC ACIDDTXSID801197543DB-197945(1S,3R)-3-(3-methylbenzoyl)cyclohexanecarboxylic acidrel-(1R,3S)-3-(3-Methylbenzoyl)cyclohexanecarboxylic acidcis-3-(3-Methylbenzoyl)cyclohexane-1-carboxylic acid; 95%(1R,3S)-3-(3-methylbenzoyl)cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-(3-methylbenzoyl)-, (1R,3S)-rel-
Database identifiers
- CAS
735269-69-9- PubChem CID
- 53471345
- DTXSID
DTXSID801197543
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 425.5 · 425.5±38.0 °C(Predicted)
- Density
- 1.161 · 1.161±0.06 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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