3-Heptylpyridine
PubChem CID: 529406
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| Compound Synonyms | 3-Heptylpyridine, 103037-27-0, Pyridine, 3-heptyl, 3-heptyl-pyridine, SCHEMBL918842, DTXSID50336164, YQXWJSLWMQLIAC-UHFFFAOYSA-N, SB53219 |
|---|---|
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | 3-heptylpyridine belongs to pyridines and derivatives class of compounds. Those are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-heptylpyridine is practically insoluble (in water) and a very strong basic compound (based on its pKa). 3-heptylpyridine can be found in sweet orange, which makes 3-heptylpyridine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptylpyridine |
| Nih Violation | False |
| Class | Pyridines and derivatives |
| Xlogp | 4.1 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C12H19N |
| Inchi Key | YQXWJSLWMQLIAC-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3-Heptylpyridine |
| Kingdom | Organic compounds |
| Exact Mass | 177.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 177.152 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 177.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3 |
| Smiles | CCCCCCCC1=CN=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pyridines and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all