2,6,6-Trimethyl-3-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID: 156021400
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| Compound Synonyms | CHEMBL4648015 |
|---|---|
| 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 | 2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMBVXSACMPMEHU-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.456 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.317 |
| Compound Name | 2,6,6-Trimethyl-3-oxocyclohexa-1,4-diene-1-carboxylic acid |
| 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 | -1.8929585999999998 |
| Inchi | InChI=1S/C10H12O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h4-5H,1-3H3,(H,12,13) |
| Smiles | CC1=C(C(C=CC1=O)(C)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients