(Z)-Methyl jasmonate
PubChem CID: 6430765
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| Compound Synonyms | (Z)-Methyl jasmonate, LQBORWCRYHAYHJ-OOMSKYPHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CC/C=CC[C@H]C=O)CC[C@@H]5C=O)OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQBORWCRYHAYHJ-OOMSKYPHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.385 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.061 |
| Synonyms | (z)-methyl jasmonate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CC(C)=O, COC(C)=O |
| Compound Name | (Z)-Methyl jasmonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8846925999999997 |
| Inchi | InChI=1S/C12H18O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h4-5,9-10H,3,6-8H2,1-2H3/b5-4-/t9-,10+/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@H](CCC1=O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 3. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699056 - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108 - 9. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699236