3IT
Summary
| Name: | 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one |
| Synonyms: | 3-isopropenyl-tropolone |
| Formula: | C10 H10 O2 |
| Formal charge: | 0 |
| Formula weight: | 162.185 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one |
| OpenEye OEToolkits | 1.9.2 | 2-oxidanyl-3-prop-1-en-2-yl-cyclohepta-2,4,6-trien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=C(/C)C=1C=CC=CC(=O)C=1O |
| InChI | InChI | 1.03 | InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12) |
| InChIKey | InChI | 1.03 | AYEFINNLGCCCNK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)C1=C(O)C(=O)C=CC=C1 |
| SMILES | CACTVS | 3.385 | CC(=C)C1=C(O)C(=O)C=CC=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=C)C1=C(C(=O)C=CC=C1)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=C)C1=C(C(=O)C=CC=C1)O |
