2,2-Dimethyl-3-hexanone
PubChem CID: 221168
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| Compound Synonyms | 2,2-Dimethyl-3-hexanone, 5405-79-8, 2,2-dimethylhexan-3-one, 3-Hexanone, 2,2-dimethyl-, tert-Butyl propyl ketone, 2,2-dimethyl-hexan-3-one, DTXSID60277953, NSC-5229, MFCD00027140, NSC5229, 3-Hexanone,2-dimethyl-, 2,2-Dimethy-3-hexanone, tert-Butyl n-propyl ketone, 2,2-dimethylhexane-3-one, SCHEMBL330284, DTXCID80229111, 775H4CM59G, NSC 5229, AKOS009158969, AS-17630, SY197984, DB-052470, CS-0215102, E83915, EN300-222176, A829935, Z406377804, 611-088-0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethylhexan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYCHXHVFOZBVEY-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.719 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.241 |
| Compound Name | 2,2-Dimethyl-3-hexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.810333 |
| Inchi | InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3 |
| Smiles | CCCC(=O)C(C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients