7-Isopropyl-7-methyl-nona-3,5-diene-2,8-dione
PubChem CID: 5363881
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| Compound Synonyms | 7-Isopropyl-7-methyl-nona-3,5-diene-2,8-dione, CVETYAIQGFCEGB-CDJQDVQCSA-N, (3E,5E)-7-Isopropyl-7-methyl-3,5-nonadiene-2,8-dione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)/C=C/C=C/CC=O)C))CC)C))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5E)-7-methyl-7-propan-2-ylnona-3,5-diene-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Inchi Key | CVETYAIQGFCEGB-CDJQDVQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 7-isopropyl-7-methyl-nona-3,5-diene-2,8-dione |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C(C)=O, CC(C)=O |
| Compound Name | 7-Isopropyl-7-methyl-nona-3,5-diene-2,8-dione |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-10(2)13(5,12(4)15)9-7-6-8-11(3)14/h6-10H,1-5H3/b8-6+,9-7+ |
| Smiles | CC(C)C(C)(/C=C/C=C/C(=O)C)C(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417060