Pentadecanenitrile
PubChem CID: 87568
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| Compound Synonyms | Pentadecanenitrile, n-Pentadecanonitrile, 18300-91-9, Pentadecanonitrile, Tetradecyl cyanide, Pentadecanitrile, EINECS 242-184-7, DTXSID50171375, pentadecannitril, Myristyl Cyanide, MFCD00019849, SCHEMBL60022, DTXCID3093866, CHEBI:219509, AKOS037645091, AS-57025, DB-044482, CS-0205163, NS00051502, P0871, D92034, 242-184-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCC#N |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentadecanenitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H29N |
| Inchi Key | KRKQHNVYOWTEQO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | pentadecanenitrile |
| Esol Class | Moderately soluble |
| Functional Groups | CC#N |
| Compound Name | Pentadecanenitrile |
| Exact Mass | 223.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 223.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-14H2,1H3 |
| Smiles | CCCCCCCCCCCCCCC#N |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556