3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
PubChem CID: 597086
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| Compound Synonyms | 93647-07-5, 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid, 1-Cyclohexene-1-propanoic acid,b-acetyl-2-hydroxy-4,4-dimethyl-6-oxo-, SCHEMBL2558614, JSHYQFFZRQCDTK-UHFFFAOYSA-N, 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid, STK677204, AKOS005594536, CS-0325731, SR-01000532458, SR-01000532458-1, 3-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-4-oxopentanoic acid, 3-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-4-oxopentanoic acid #, Pentanoic acid, 3-(3-hydroxy-5,5-dimethyl-1-oxo-2-cyclohexenyl)-4-oxo- |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSHYQFFZRQCDTK-UHFFFAOYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.164 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.813 |
| Compound Name | 3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3100483999999997 |
| Inchi | InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18) |
| Smiles | CC(=O)C(CC(=O)O)C1=C(CC(CC1=O)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients