IMW
Summary
| Name: | 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione |
| Synonyms: | Thymoquinone 2-isopropyl-5-methylbenzo-1,4-quinone |
| Formula: | C10 H12 O2 |
| Formal charge: | 0 |
| Formula weight: | 164.201 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione |
| OpenEye OEToolkits | 1.7.0 | 2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C(=O)C=C1C(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C1=CC(=O)C(=CC1=O)C |
| SMILES | CACTVS | 3.370 | CC(C)C1=CC(=O)C(=CC1=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CC(=O)C(=CC1=O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CC(=O)C(=CC1=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 |
| InChIKey | InChI | 1.03 | KEQHJBNSCLWCAE-UHFFFAOYSA-N |
