methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
PubChem CID: 6432008
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| Compound Synonyms | Methyl jasmonate, Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester, Methyl (3-oxo-2-[(2Z)-2-pentenyl]cyclopentyl)acetate #, SCHEMBL17627710, GEWDNTWNSAZUDX-XKFHPXPTSA-N |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEWDNTWNSAZUDX-XKFHPXPTSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.01 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.8 |
| Compound Name | methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0442599999999995 |
| Inchi | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1 |
| Smiles | CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients