2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one
PubChem CID: 91753280
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| Compound Synonyms | YZSYPUKZYXIWGT-UHFFFAOYSA-N, 2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one |
|---|---|
| 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-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYEJTKLZJUZCOS-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -1.1558586 |
| Inchi | InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,12H,1-3H3 |
| Smiles | CC1=C(C(C(=O)C=C1O)(C)C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients