PAY
Summary
| Name: | OCTANE-1,3,5,7-TETRACARBOXYLIC ACID |
| Synonyms: | (3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID |
| Formula: | C12 H18 O8 |
| Formal charge: | 0 |
| Formula weight: | 290.267 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(C)CC(C(=O)O)CC(C(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | UEYGDIASMOPQFG-XLPZGREQSA-N |
