3,5,5-Trimethyl-2-hexene
PubChem CID: 5365055
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| Compound Synonyms | 3,5,5-Trimethyl-2-hexene, 2-Hexene, 3,5,5-trimethyl-, 26456-76-8, 3,5,5-Trimethyl-hex-2-ene, 3,5,5,Trimethyl-2-hexene, (2E)-3,5,5-Trimethyl-2-hexene |
|---|---|
| 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/CCC)C)C)))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | 3,5,5,trimethyl-2-hexene is a member of the class of compounds known as branched unsaturated hydrocarbons. Branched unsaturated hydrocarbons are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 3,5,5,trimethyl-2-hexene can be found in soy bean, which makes 3,5,5,trimethyl-2-hexene a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3,5,5-trimethylhex-2-ene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.9 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18 |
| Inchi Key | MXAFMRHRWMAVRM-SOFGYWHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (2E)-3,5,5-Trimethyl-2-hexene, 2-hexene, 3,5,5-trimethyl-, 3,5,5-trimethyl-2-hexene, 3,5,5,trimethyl-2-hexene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C |
| Compound Name | 3,5,5-Trimethyl-2-hexene |
| Kingdom | Organic compounds |
| Exact Mass | 126.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 126.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6H,7H2,1-5H3/b8-6+ |
| Smiles | C/C=C(\C)/CC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all