4-Methyltridecane
PubChem CID: 117325
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| Compound Synonyms | 4-Methyltridecane, 26730-12-1, Tridecane, 4-methyl-, 4-methyl-tridecane, DTXSID1058630, CHEBI:132281, 4-Methyltridecan, Tridecane, 4methyl, Tridecane,4-methyl-, DTXCID5032317, BBA73012, AKOS006274595, DB-219009 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | 4-methyltridecane 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-methyltridecane can be found in a number of food items such as pepper (c. annuum), green bell pepper, red bell pepper, and pepper (c. frutescens), which makes 4-methyltridecane a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyltridecane |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Is Pains | False |
| Molecular Formula | C14H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPHJCXVZYVVFBT-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 10.0 |
| Synonyms | Tridecane, 4-methyl- |
| Compound Name | 4-Methyltridecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 198.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 198.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.141342799999999 |
| Inchi | InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCC(C)CCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all