4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one
PubChem CID: 247461
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| Compound Synonyms | 4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one, 6970-56-5, 2H-Pyran-2-one, 5,6-dihydro-4,6,6-trimethyl-, 4,6,6-Trimethyl-5,6-Dihydro-Pyran-2-One, NSC62023, SCHEMBL13647772, DTXSID80289578, ZSQHRLJAKWRVJQ-UHFFFAOYSA-N, NSC-62023, AKOS006346286, 2H-Pyran-2-one,6-dihydro-4,6,6-trimethyl-, 4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one #, InChI=1/C8H12O2/c1-6-4-7(9)10-8(2,3)5-6/h4H,5H2,1-3H |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4-trimethyl-3H-pyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C8H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSQHRLJAKWRVJQ-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.853 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.314 |
| Compound Name | 4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4714283999999997 |
| Inchi | InChI=1S/C8H12O2/c1-6-4-7(9)10-8(2,3)5-6/h4H,5H2,1-3H3 |
| Smiles | CC1=CC(=O)OC(C1)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients