2,6-Dimethyloct-7-en-4-one
PubChem CID: 102706
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| Compound Synonyms | Dihydro Tagetone, 2,6-Dimethyloct-7-en-4-one, 1879-00-1, Dihydrotagetone, 7-Octen-4-one, 2,6-dimethyl-, 2,6-Dimethyl-7-octen-4-one, EINECS 217-532-6, DTXSID70883766, SCHEMBL6903513, DTXCID101023256, AKOS017341560, DB-239581, NS00046616, Q67879926, 217-532-6 |
|---|---|
| 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=CCCC=O)CCC)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyloct-7-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUSBHGLIAQXBSW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.301 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.898 |
| Synonyms | 2,6-dimethyl-7-octen-4-one, dihydro tagetone, dihydro-tagetone, dihydrotagetone |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O |
| Compound Name | 2,6-Dimethyloct-7-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0917686 |
| Inchi | InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3 |
| Smiles | CC(C)CC(=O)CC(C)C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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