1-(Propan-2-yloxy)propan-2-one
PubChem CID: 536431
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| Compound Synonyms | 1-Isopropoxyacetone, 42781-12-4, 1-(propan-2-yloxy)propan-2-one, 2-Propanone,1-(1-methylethoxy)-, 1-propan-2-yloxypropan-2-one, 2-Propanone, 1-(1-methylethoxy)-, 1-Isopropoxyacetone #, SCHEMBL48977, CHEBI:87595, 1-(1-methylethoxy)-2-propanone, SICINPWJIHTHON-UHFFFAOYSA-N, 1-[(propan-2-yl)oxy]propan-2-one, AKOS009991381, CS-0258624, EN300-70642, F87630, Q27159760, 969-341-9 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-propan-2-yloxypropan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SICINPWJIHTHON-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 1-(Propan-2-yloxy)propan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7590919999999999 |
| Inchi | InChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3 |
| Smiles | CC(C)OCC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients