2-Pentanone, 5-methoxy-
PubChem CID: 28540
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| Compound Synonyms | 5-methoxypentan-2-one, 17429-04-8, 2-Pentanone, 5-methoxy-, 2-Pentanone, 5-methoxy- (6CI,7CI,8CI,9CI), 5-METHOXY-2-PENTANONE, 3-Methoxypropyl methyl ketone, DTXSID00169808, 5-Methoxy-2-pentanone #, SCHEMBL1682671, DTXCID0092299, AKOS009390036, DB-270692, EN300-106562, G46737, Z406376722 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxypentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXTIMAJUMAQUOG-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.758 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.442 |
| Compound Name | 2-Pentanone, 5-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| 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 | -0.352892 |
| Inchi | InChI=1S/C6H12O2/c1-6(7)4-3-5-8-2/h3-5H2,1-2H3 |
| Smiles | CC(=O)CCCOC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients