Methyl epijasmonate
PubChem CID: 12566815
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| Compound Synonyms | methyl epijasmonate, Methyl jasmonate, methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate, 39924-52-2, SCHEMBL14446207, 42536-97-0, AKOS015913950, Q54806830 |
|---|---|
| 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 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | CC/C=C/C[C@@H][C@@H]CCC5=O))))CC=O)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | GEWDNTWNSAZUDX-BXXZLRJFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl epijasmonate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC(C)=O, COC(C)=O |
| Compound Name | Methyl epijasmonate |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| 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 |
| 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+/m0/s1 |
| Smiles | CC/C=C/C[C@@H]1[C@@H](CCC1=O)CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:ISBN:9788172362461