Methyl 2-(2-butyl-4-oxocyclopentyl)acetate
PubChem CID: 21862951
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL113648 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(2-butyl-4-oxocyclopentyl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOLHVDCCOJEKFW-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.535 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.724 |
| Compound Name | Methyl 2-(2-butyl-4-oxocyclopentyl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1335918 |
| Inchi | InChI=1S/C12H20O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h9-10H,3-8H2,1-2H3 |
| Smiles | CCCCC1CC(=O)CC1CC(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients