Tagetone, (E)-
PubChem CID: 5368938
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| Compound Synonyms | (E)-Tagetone, trans-Tagetone, Tagetone, (E)-, 6752-80-3, (E)-2,6-Dimethylocta-5,7-dien-4-one, 9V8N4C9UN5, (5E)-2,6-dimethylocta-5,7-dien-4-one, TAGETONE, TRANS-, EINECS 229-813-0, 5,7-Octadien-4-one, 2,6-dimethyl-, (E)-, DTXSID501317899, 5,7-Octadien-4-one, 2,6-dimethyl-, (5E)-, UNII-9V8N4C9UN5, SCHEMBL11018652, DTXCID401747695, (5E)-2,6-Dimethyl-5,7-octadien-4-one, (5E)-2,6-dimethyl-octa-5,7-dien-4-one, NS00046531, Q27273267 |
|---|---|
| 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 | C=C/C=C/C=O)CCC)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-2,6-dimethylocta-5,7-dien-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Inchi Key | RJXKHBTYHGBOKV-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-tagetone, trans-tagetone |
| Esol Class | Soluble |
| Functional Groups | C=C/C(C)=C/C(C)=O |
| Compound Name | Tagetone, (E)- |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+ |
| Smiles | CC(C)CC(=O)/C=C(\C)/C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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