1-Heptadecanol
PubChem CID: 15076
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| Compound Synonyms | 1-Heptadecanol, Heptadecan-1-ol, 1454-85-9, Heptadecanol, HEPTADECYL ALCOHOL, n-Heptadecanol, UNII-N3IL85TMCX, N3IL85TMCX, n-Heptadecanol-1, NSC 3921, EINECS 215-932-5, MFCD00002822, n-heptadecyl alcohol, 1-Hydroxyheptadecane, CHEBI:77470, AI3-01234, MARGARIC ALCOHOL, NSC-3921, HEPTADECANOL, 1-, DTXSID3051460, 52783-44-5, nHeptadecanol, 1-Heptadecanol, 98%, DSSTox_CID_8323, DSSTox_GSID_28323, SCHEMBL29893, CHEMBL278989, DTXCID208323, NSC3921, Tox21_303960, AKOS015899030, CS-W004296, HY-W004296, NCGC00356985-01, DA-69548, FH142368, PD171604, SY010392, 1-Heptadecanol, purum, >=97.0% (GC), CAS-67762-27-0, DB-319623, H0018, NS00021664, O11822, Q20054528, 60EE1D22-0C43-4AEE-B6F6-FBD44178F59F |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | 1-heptadecanol, also known as 1-hydroxyheptadecane or heptadecyl alcohol, is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 1-heptadecanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-heptadecanol can be found in black elderberry and potato, which makes 1-heptadecanol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadecan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOQYKNQRPGWPLP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -2.28 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.649 |
| Synonyms | 1-Heptadecanol, 1-Hydroxyheptadecane, Heptadecanol, Heptadecanol (mixed primary isomers), Heptadecyl alcohol, N-heptadecanol, n-Heptadecanol-1, Prim-n-heptadecyl alcohol, 1-heptadecanol, 1-hrptadecanol, heptadecan-1-ol, heptadecanol, n-heptadecanol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | 1-Heptadecanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.5 |
| 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 |
| Esol | -5.259638799999999 |
| Inchi | InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCO |
| Nring | 4.0 |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142 - 2. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1016/j.sajb.2019.07.031 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 11. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 13. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643407 - 14. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 15. Outgoing r'ship
FOUND_INto/from Ligularia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 22. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 27. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063 - 31. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12822938