Methoxyacetone
PubChem CID: 22172
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| Compound Synonyms | Methoxyacetone, 5878-19-3, 1-methoxypropan-2-one, Methoxy-2-propanone, 1-Methoxy-2-propanone, 2-PROPANONE, 1-METHOXY-, 1-Methoxyacetone, methoxyaceton, Methoxymethyl methyl ketone, BRN 1560175, EINECS 227-549-0, ZHQ6G2H7L3, MFCD00008768, AI3-37789, CH3COCH2OCH3, 1-Methoxy-propan-2-one, .ALPHA.-METHOXYACETONE, DTXSID0064048, methoxy acetone, alpha-methoxyacetone, Methoxyacetone, 95%, UNII-ZHQ6G2H7L3, 1-(methyloxy)-2-propanone, DTXCID3042471, AKOS009158556, DA-16703, SY050422, M0906, NS00022433, EN300-64176, D91400, Q54347164, F0001-1536, 227-549-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | COCC=O)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxypropan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUZLJOLBIRPEFB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.852 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.716 |
| Synonyms | 1-methoxy-2-propanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC |
| Compound Name | Methoxyacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.1471572 |
| Inchi | InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 |
| Smiles | CC(=O)COC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895199