(+)-Jasmonic acid
PubChem CID: 7251180
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| Compound Synonyms | (+)-Jasmonic acid, (3S,7S)-Jasmonic acid, (+/-)-Jasmonic acid, 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid, (+)-trans-Jasmonic Acid, (1S,2S)-3-oxo-2-(pent-2Z-enyl)- cyclopentaneacetic acid, 126372-33-6, 77026-92-7, (??)-Jasmonic acid, (1S,2S)-jasmonic acid, SCHEMBL5598513, 2-((1S,2S)-3-Oxo -2-((Z)-pent-2-en-1-yl)cyclopentyl)acetic acid, CHEBI:139300, LMFA02020017, AKOS040758338, HY-122464R, (+/-)-Jasmonic acid, analytical standard, CS-0168565, ( inverted exclamation markA)-Jasmonic acid (Standard), (+/-)-Jasmonic acid, BioReagent, plant cell culture tested, liquid, {(1S,2S)-3-oxo-2-[(2 Z)-pent-2-en-1-yl]cyclopentyl}acetic acid, 2-((1S,2S)-3-Oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNJFBWYDHIGLCU-CMIOBCHKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.435 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.886 |
| Compound Name | (+)-Jasmonic acid |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8216925999999996 |
| Inchi | InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1 |
| Smiles | CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients