16-Hentriacontanone
PubChem CID: 94741
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| Compound Synonyms | 16-Hentriacontanone, Palmitone, Hentriacontan-16-one, 502-73-8, Dipentadecyl ketone, Pentadecyl ketone, Hentricontan-16-one, HEBTRIACONTANONE, 16-HEBTRIACONTANONE, UNII-GR7I8IC3NO, 16-hentriacontane, NSC 953, NSC-953, EINECS 207-952-8, GR7I8IC3NO, AI3-22025, CHEBI:5658, NSC953, DTXSID00198239, MFCD00059222, SCHEMBL352951, DTXCID80120730, LMFA12000005, AKOS024390969, AS-57185, DB-238216, CS-0203837, H0423, NS00043126, C08379, D90862, Q27106854 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Piper nigrum (pepper). Palmitone is found in herbs and spices, pepper (spice), and potato. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hentriacontan-16-one |
| Prediction Hob | 0.0 |
| Class | Carbonyl compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 14.6 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H62O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNRFDARCMOHDBJ-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.967741935483871 |
| Logs | -7.516 |
| Rotatable Bond Count | 28.0 |
| State | Solid |
| Logd | 5.415 |
| Synonyms | 16-HEBTRIACONTANONE, 16-Hentriacontanone, Dipentadecyl ketone, Hebtriacontanone, Hentriacontan-16-one, Hentricontan-16-one, Palmitone, Pentadecyl ketone, 16-Hentriacontane, 16-hentriacontane, 16-hentriacontaneone, 16-hentriacontanone, dipentadecyl ketone, hentriacontan-16-one, palmitone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 16-Hentriacontanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.48 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 450.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -9.985183200000003 |
| Inchi | InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Adiantum Incisum (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Aesculus Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Amaranthus Tricolor (Plant) Rel Props:Reference:ISBN:9788172362089 - 7. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Desmos Chinensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 10. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 12. Outgoing r'ship
FOUND_INto/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Platanus Orientalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 16. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 19. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all