2-Heptadecanone
PubChem CID: 18027
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| Compound Synonyms | Heptadecan-2-one, 2-HEPTADECANONE, 2922-51-2, 2-Heptodecanone, Methyl pentadecyl ketone, 2-heptadeconone, Pentadecyl Methyl Ketone, UNII-01M5W012RI, 01M5W012RI, DTXSID6075061, PACOCH3, SCHEMBL161232, SCHEMBL2803236, CHEMBL3273575, DTXCID9037955, Heptadeca-2-one 2-Heptadecanone, CHEBI:188010, LMFA12000046, MFCD00026615, 2-Heptadecanone, >=99.0% (GC), AKOS016009823, NS00125522, F87271, Q27231437 |
|---|---|
| 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)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadecan-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVTCXPXLRKTHAU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.52 |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Logd | 4.395 |
| Synonyms | 2-Heptadeconone, 2-Heptodecanone, Heptadecan-2-one, Methyl pentadecyl ketone, 2-heptadecanone, heptadecan-2-one, heptadecanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Heptadecanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 254.5 |
| Gi Absorption | True |
| 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 | -5.117839599999999 |
| Inchi | InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)C |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1074 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701189 - 4. Outgoing r'ship
FOUND_INto/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014 - 5. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699305 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1680 - 7. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 8. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310 - 9. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1197 - 12. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700279 - 14. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1259590 - 16. Outgoing r'ship
FOUND_INto/from Prosopis Farcta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1652 - 17. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408 - 18. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 19. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 20. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698490