(E)-Trimenal
PubChem CID: 6438313
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| Compound Synonyms | 2,5,9-Trimethyl-4,9-decadienal, EINECS 251-227-9, (E)-Trimenal, SCHEMBL2737163, MINJGYRWHNAENM-XYOKQWHBSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | O=CCC/C=C/CCCC=C)C)))))C))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-2,5,9-trimethyldeca-4,9-dienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Inchi Key | MINJGYRWHNAENM-XYOKQWHBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (e)-trimenal, e-trimenal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CC=O |
| Compound Name | (E)-Trimenal |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O/c1-11(2)6-5-7-12(3)8-9-13(4)10-14/h8,10,13H,1,5-7,9H2,2-4H3/b12-8+ |
| Smiles | CC(C/C=C(\C)/CCCC(=C)C)C=O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1413956