9CR
Summary
| Name: | (9cis)-retinoic acid |
| Formula: | C20 H28 O2 |
| Formal charge: | 0 |
| Formula weight: | 300.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9cis)-retinoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C(\C=C\C=C(/C=C/C1=C(C)CCCC1(C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ |
| InChIKey | InChI | 1.03 | SHGAZHPCJJPHSC-ZVCIMWCZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1 |
| SMILES | CACTVS | 3.370 | CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
