methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
PubChem CID: 5319693
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| Compound Synonyms | Methyl jasmonate, 1101843-02-0, MeJA, Methyl Jasmonate (90%), methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate, methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate, Methyl (Z)-2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate, 39924-52-2, 2-[3-Oxo-2-((Z)-2-penten-1-yl)cyclopentyl]acetic Acid Methyl Ester, Jasmonic acid methyl ester, rac-trans Jasmonic Acid Methyl Ester (>85%), 20073-13-6, a methyl jasmonate, an MeJA, MFCD00151382, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, a jasmonate methyl ester, a jasmonic acid methyl ester, Methyl (3-oxo-2-[(2Z)-2-pentenyl]cyclopentyl)acetate #, CHEMBL461150, SCHEMBL1301883, CHEBI:189436, rac-trans Jasmonic Acid Methyl Ester, NCGC00478993-01, CS-0440808, M1068, D91441, 2-(2-Pentenyl)-3-methoxycarbonylmethylcyclopentanone, (z)-methyl 2-(3-oxo-2-(pent-2-enyl)cyclopentyl)acetate, 3-methoxycarbonylmethyl-2-(cis-2-pentenyl)-cyclopentanone, Cyclopentaneaceticacid,3-oxo-2-(2Z)-2-penten-1-yl-,methylester, 2-[3-oxo-2-[(Z)-pent-2-enyl]-cyclopentyl]-acetic acid methyl ester, METHYL 2-{3-OXO-2-[(2Z)-PENT-2-EN-1-YL]CYCLOPENTYL}ACETATE, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1.alpha.,2.alpha.(Z)]- |
|---|---|
| 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 | 0.0 |
| Iupac Name | methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEWDNTWNSAZUDX-PLNGDYQASA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.96 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.697 |
| Compound Name | methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]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- |
| Smiles | CC/C=C\CC1C(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