Tagetone, (Z)-
PubChem CID: 5368956
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| Compound Synonyms | (Z)-Tagetone, cis-Tagetone, Tagetone, (Z)-, 3588-18-9, (Z)-2,6-Dimethylocta-5,7-dien-4-one, 07CYE528S2, EINECS 222-725-3, 5,7-Octadien-4-one, 2,6-dimethyl-, (Z)-, DTXSID001318004, (Z)-5,7-OCTADINE-4-ONE-2,6-DIMETHYL, 5,7-Octadien-4-one, 2,6-dimethyl-, (5Z)-, UNII-07CYE528S2, Tagetone (Z), (5Z)-2,6-dimethylocta-5,7-dien-4-one, SCHEMBL8812729, DTXCID601747796, (Z)-5,7-Octadien-4-one, 3,6-dimethyl, NS00082311, (5Z)-2,6-Dimethyl-5,7-octadien-4-one #, Q27236295 |
|---|---|
| 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=CC=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 | (5Z)-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-CLFYSBASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (2)-tagetone, (z)-tagetone, cis-tagetone |
| Esol Class | Soluble |
| Functional Groups | C=C/C(C)=CC(C)=O |
| Compound Name | Tagetone, (Z)- |
| 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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