Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester
PubChem CID: 62388
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| Compound Synonyms | Methyl jasmonate, Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, 39924-52-2, methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate, 20073-13-6, 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester, Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, 42536-97-0, (+/-)-Methyl Jasmonate, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-rel-, methyl (Z)-jasmonate, (??)-Methyl Jasmonate, bmse000551, Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester,(1R,2R)-rel-, GEWDNTWNSAZUDX-UHFFFAOYSA-N, DTXSID501343890, AKOS028109831, SY056452, NS00080797, NS00082744, Methyl [3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate, Methyl (Z)-2-[3-Oxo-2-(2-penten-1-yl)cyclopentyl]acetate |
|---|---|
| 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;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEWDNTWNSAZUDX-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.06 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.723 |
| Synonyms | Methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetic acid, Methyl jasmonic acid, 3-oxo-2-(2-Pentenyl)cyclopentaneacetic acid methyl ester, Jasmonic acid methyl ester, Methyl epijasmonate |
| Compound Name | Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| 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 |
| Smiles | CCC=CCC1C(CCC1=O)CC(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Jasmonic acids |
- 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