1-Hexadecyne
PubChem CID: 12396
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| Compound Synonyms | 1-HEXADECYNE, 629-74-3, hexadec-1-yne, Tetradecylacetylene, EINECS 211-106-3, DTXSID2060880, N-TETRADECYLACETYLENE, MFCD00015084, DTXCID7043582, AKOS015836227, BS-22713, CS-0206615, H0433, NS00035234, D90869 |
|---|---|
| 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 | CCCCCCCCCCCCCCC#C |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadec-1-yne |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Acetylides |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCIDYSLOTJMRAM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.875 |
| Logs | -6.833 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.284 |
| Synonyms | 1-hexadecyne |
| Esol Class | Moderately soluble |
| Functional Groups | C#CC |
| Compound Name | 1-Hexadecyne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 222.41 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.3661791999999995 |
| Inchi | InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3 |
| Smiles | CCCCCCCCCCCCCCC#C |
| Nring | 0.0 |
| 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 Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965