88R
Summary
| Name: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID |
| Formula: | C12 H14 O6 |
| Formal charge: | 0 |
| Formula weight: | 254.236 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3,4-dimethoxybenzyl)propanedioic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16) |
| InChIKey | InChI | 1.03 | NQKOQSKMBSAXTD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC(C(O)=O)C(O)=O)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC(C(O)=O)C(O)=O)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1OC)CC(C(=O)O)C(=O)O |
