4-Methylhexadecane
PubChem CID: 179444
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| Compound Synonyms | 4-Methylhexadecane, 25117-26-4, Hexadecane, 4-methyl-, 4-methyl-hexadecane, 4-Methylhexadecane #, DTXSID40947980, LMFA11000431, DB-046630 |
|---|---|
| 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 | CCCCCCCCCCCCCCCC)))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | 4-methylhexadecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4-methylhexadecane is considered to be a hydrocarbon lipid molecule. 4-methylhexadecane can be found in a number of food items such as yellow bell pepper, green bell pepper, orange bell pepper, and red bell pepper, which makes 4-methylhexadecane a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylhexadecane |
| Class | Saturated hydrocarbons |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 9.1 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H36 |
| Inchi Key | OREPYGSHKSWUCK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 4-METHYL HEXADECANE, 4-Methylhexadecane, Hexadecane, 4-methyl-, 4-methyl-hexadecane |
| Esol Class | Poorly soluble |
| Compound Name | 4-Methylhexadecane |
| Kingdom | Organic compounds |
| Exact Mass | 240.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.282 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 240.5 |
| 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/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3 |
| Smiles | CCCCCCCCCCCCC(C)CCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965