4-Methyltritriacontane
PubChem CID: 71346224
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| Compound Synonyms | 4-Methyltritriacontane, 149037-52-5, DTXSID50772381, 4-Methyl-tritriacontan, DTXCID80723124 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Description | 4-methyltritriacontane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. 4-methyltritriacontane can be found in pepper (spice), which makes 4-methyltritriacontane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyltritriacontane |
| Nih Violation | True |
| Class | Saturated hydrocarbons |
| Xlogp | 18.3 |
| Superclass | Hydrocarbons |
| Is Pains | False |
| Subclass | Alkanes |
| Molecular Formula | C34H70 |
| Inchi Key | HUWHFLXKPGENCC-UHFFFAOYSA-N |
| Rotatable Bond Count | 30.0 |
| Compound Name | 4-Methyltritriacontane |
| Kingdom | Organic compounds |
| Exact Mass | 478.548 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 478.548 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 478.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C34H70/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(3)32-5-2/h34H,4-33H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Branched alkanes |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all