2,2,4-Trimethylheptane
PubChem CID: 26839
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| Compound Synonyms | 2,2,4-TRIMETHYLHEPTANE, 14720-74-2, Heptane, 2,2,4-trimethyl-, 2,2,4-Trimethylheptane., DTXSID20871234, Heptane, 2,2,4trimethyl, DTXCID00818905, PAA72074, AS-78054, D92889, EN300-6741003, Q5651159 |
|---|---|
| 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 | CCCCCCC)C)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | 2,2,4-trimethylheptane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,2,4-trimethylheptane can be found in ginger, which makes 2,2,4-trimethylheptane a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4-trimethylheptane |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.9 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22 |
| Inchi Key | IIYGOARYARWJBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,2,4-Trimethylheptane, 2,2,4-trimethyl heptane |
| Esol Class | Soluble |
| Compound Name | 2,2,4-Trimethylheptane |
| Kingdom | Organic compounds |
| Exact Mass | 142.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 142.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3 |
| Smiles | CCCC(C)CC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712282 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all