WEA
Summary
| Name: | (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid |
| Formula: | C14 H18 O3 |
| Formal charge: | 0 |
| Formula weight: | 234.291 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R})-2-(phenoxymethyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCCCC1COc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C14H18O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13-/m0/s1 |
| InChIKey | InChI | 1.06 | HHDLMNMQVNXMOO-AAEUAGOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCC[CH]1COc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)OC[C@@H]2CCCC[C@@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)OCC2CCCCC2C(=O)O |
