94X
Summary
| Name: | (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid |
| Formula: | C12 H13 Br O3 |
| Formal charge: | 0 |
| Formula weight: | 285.134 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid |
| OpenEye OEToolkits | 2.0.6 | (~{Z},4~{S})-5-(4-bromophenyl)-2-methyl-4-oxidanyl-pent-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | WYKBUUJDEZVTMI-BPOWMSRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=C[CH](O)Cc1ccc(Br)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O |
