5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID: 5325550
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| Compound Synonyms | SCHEMBL9370473, ZOAWAFFEEBTHOX-UHFFFAOYSA-N, 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione, 4-cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-oxopropyl)-, InChI=1/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOAWAFFEEBTHOX-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.262 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.588 |
| Compound Name | 5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.093072399999999 |
| Inchi | InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3 |
| Smiles | CC(C)C(=O)C1=C(C(C(=O)C(C1=O)(C)C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients