3,7-Octadien-2-one, (E)-
PubChem CID: 5363505
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| Compound Synonyms | 3,7-Octadien-2-one, (E)-, (3E)-3,7-Octadien-2-one, (E)-3,7-Octadien-2-one, 7-octadien-2-one, SCHEMBL13050475, SCHEMBL17044798, WDIFTBWPYIVZNY-VOTSOKGWSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)/C=C/CCC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-octa-3,7-dien-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Inchi Key | WDIFTBWPYIVZNY-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (3e)-3,7-octadien-2-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O, C=CC |
| Compound Name | 3,7-Octadien-2-one, (E)- |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3,6-7H,1,4-5H2,2H3/b7-6+ |
| Smiles | CC(=O)/C=C/CCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1232609