2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-5-methyl-2-(1-methylethyl)-
PubChem CID: 543659
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| Compound Synonyms | 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-5-methyl-2-(1-methylethyl)-, 3-Hydroxy-2-isopropyl-5-methylbenzo-1,4-quinone, XCTGBWRNPBNMNX-UHFFFAOYSA-N, 3-Hydroxy-2-isopropyl-5-methylbenzo-1,4-quinone #, InChI=1/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCTGBWRNPBNMNX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.259 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.861 |
| Compound Name | 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-5-methyl-2-(1-methylethyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7732585999999995 |
| Inchi | InChI=1S/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H3 |
| Smiles | CC1=CC(=O)C(=C(C1=O)O)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients