Z-3-Hexenyl tiglate
PubChem CID: 5352469
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| Compound Synonyms | Z-3-Hexenyl tiglate, UEDNMMNLPZRYMI-GBLFQTLVSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCC/C=CCOC=O)/C=C/C))/C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-2-enyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEDNMMNLPZRYMI-GBLFQTLVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (z )-3-hexenyl tiglate, (z)-3-hexenyl-tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C/C=CC |
| Compound Name | Z-3-Hexenyl tiglate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5648306 |
| Inchi | InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,7-8H,4,6,9H2,1-3H3/b8-7-,10-5+ |
| Smiles | CCC/C=C\COC(=O)/C(=C/C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1149 - 2. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279