WNF
Summary
| Name: | (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid |
| Formula: | C15 H20 O3 |
| Formal charge: | 0 |
| Formula weight: | 248.317 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R})-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCCCC1COc1cc(C)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H20O3/c1-11-5-4-7-13(9-11)18-10-12-6-2-3-8-14(12)15(16)17/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3,(H,16,17)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | BEOCMNOTTQAHDK-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(OC[C@@H]2CCCC[C@@H]2C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | Cc1cccc(OC[CH]2CCCC[CH]2C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)OCC2CCCCC2C(=O)O |
