2,4,6-Octatriene, 3,4-dimethyl-
PubChem CID: 5371124
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| Compound Synonyms | 2,4,6-Octatriene, 3,4-dimethyl-, (2E,4E,6E)-3,4-Dimethyl-2,4,6-octatriene, 57396-75-5, WGAUMWNVHAMGJF-AGPUZOHGSA-N, DB-246822 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | C/C=C/C=C/C=C/C))/C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E)-3,4-dimethylocta-2,4,6-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGAUMWNVHAMGJF-AGPUZOHGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.183 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.8 |
| Synonyms | 2,4,6-octatriene 3,4-dimethyl, 3,4-dimethyl-2,4,6-octatriene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C(C)/C(C)=C/C |
| Compound Name | 2,4,6-Octatriene, 3,4-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1986756 |
| Inchi | InChI=1S/C10H16/c1-5-7-8-10(4)9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+ |
| Smiles | C/C=C/C=C(\C)/C(=C/C)/C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
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