6-Hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one
PubChem CID: 23244089
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 211107-45-8, 6-Hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one, DTXSID80631492 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDTZVJXIFNPDIG-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.255 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.533 |
| Compound Name | 6-Hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4518577999999998 |
| Inchi | InChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4,11-12H,5H2,1-3H3 |
| Smiles | CC1=C(C(C=C(C1=O)O)(C)C)CO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients