(5-Methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID: 14287135
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGIKIXGNPGVZPT-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.721 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.654 |
| Compound Name | (5-Methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9648879999999997 |
| Inchi | InChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3 |
| Smiles | CC1=CC(=O)C(=C(C1=O)OC(=O)C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients