2,6-Dimethyl-2,4-heptadiene
PubChem CID: 5370124
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| Compound Synonyms | 2,6-Dimethyl-2,4-heptadiene, 2,4-Heptadiene, 2,6-dimethyl-, (4E)-2,6-dimethylhepta-2,4-diene, CHEBI:187295, HQTKNGJJNNTBLG-AATRIKPKSA-N, (4E)-2,6-Dimethyl-2,4-heptadiene # |
|---|---|
| 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 | CC/C=C/C=CC)C)))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-2,6-dimethylhepta-2,4-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Inchi Key | HQTKNGJJNNTBLG-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,6-dimethyl-2,4-heptadiene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C(C)C |
| Compound Name | 2,6-Dimethyl-2,4-heptadiene |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| Gi Absorption | False |
| 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/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5+ |
| Smiles | CC(C)/C=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 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 2. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729