(-)-9,10-Dihydrojasmonic acid
PubChem CID: 644120
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| Compound Synonyms | (-)-9,10-dihydrojasmonic acid, (-)-Dihydrojasmonic acid, 9,10-Dihydrojasmonic acid, 98674-52-3, 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid, 76968-33-7, [(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid, CHEBI:18473, cyclopentaneacetic acid, 3-oxo-2-pentyl-, (1R,2R)-, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, (1R-trans)-, rel-2-((1R,2R)-3-Oxo-2-pentylcyclopentyl)acetic acid, ((1R,2R)-3-oxo-2-Pentylcyclopentyl)acetic acid, 2-((1R,2R)-3-Oxo-2-pentylcyclopentyl)acetic acid, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, (1R,2R)- (9CI), JAA, 9,10-dihydroJA, starbld0003510, Dihydrojasmonic acid, (-)-, SCHEMBL5940628, 7869SCH2L2, DTXSID501313059, LMFA02020204, (1R,2R)-3-Oxo-2-pentylcyclopentaneacetic acid, (+/-)(1r,2r)-3-oxo-2-pentylcyclopentaneacetic acid, Q27109032, 2-((1R,2R)-3-oxidanylidene-2-pentyl-cyclopentyl)ethanoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | CCCCC[C@@H][C@H]CCC5=O))))CC=O)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | PQEYTAGBXNEUQL-NXEZZACHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-oxo-2-pentylcyclopentaneacetic acid, 9,10-dihydrojasmonic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | (-)-9,10-Dihydrojasmonic acid |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1 |
| Smiles | CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729