2-Undecanol
PubChem CID: 15448
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| Compound Synonyms | 2-UNDECANOL, Undecan-2-ol, 1653-30-1, 2-Hendecanol, Methyl nonyl carbinol, 2-Hydroxyundecane, sec-Undecyl Alcohol, Undecylic alcohol, sec-, FEMA No. 3246, 113666-64-1, 49PCZ1S7LY, MFCD00021958, EINECS 216-722-6, 2-UNDECANOL [FHFI], .ALPHA.-METHYLDECANOL, AI3-35680, (+/-)-2-UNDECANOL, DTXSID2058673, CHEBI:77930, (+)-2-Undecanol, METHYLNONYLCARBINOL, UNII-49PCZ1S7LY, 2Hendecanol, 2Hydroxyundecane, alpha-methyldecanol, sec-Undecanol, 2-Hendecanol, 2-Hydroxyundecane, Methyl Nonyl Carbinol, sec-Undecyl Alcohol, alpha-Methyldecanol, sec-undecylic alcohol, (S)-undecan-2-ol, Undecylic alcohol, sec, 2-Undecanol, 97%, FG, 2-Undecanol, (+/-)-, 2-Undecanol, (A+/-)-, SCHEMBL378851, DTXCID107962, CHEMBL4633278, FEMA 3246, 2-Undecanol, >=98.0% (GC), LMFA05000621, s9453, AKOS009159106, CCG-266374, AS-76707, DA-69836, SY048567, HY-115684, CS-0120558, NS00047532, U0027, D92751, Q27147537, 216-722-6 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCCO)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from cocoa butter and coconut. (S)-2-Undecanol is found in cocoa and cocoa products and fruits. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | undecan-2-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMUJIPOFTAHSOK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.117 |
| Rotatable Bond Count | 8.0 |
| State | liquid |
| Logd | 3.256 |
| Synonyms | (+)-2-Undecanol, 2-Hendecanol, 2-Hydroxyundecane, FEMA 3246, Methyl nonyl carbinol, Methylnonylcarbinol, Sec-undecyl alcohol, Undecan-2-ol, Undecylic alcohol, sec-, Sec-undecylic alcohol, 2-Undecanol, 2-undecanol, 2-undecylalcohol, undecan-2-01, undecan-2-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 2-Undecanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 172.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2279344 |
| Inchi | InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3 |
| Smiles | CCCCCCCCCC(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aroma (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 2. Outgoing r'ship
FOUND_INto/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 4. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Glaucescens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698037 - 7. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1399169 - 8. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 9. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 10. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 11. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070105 - 12. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699568 - 13. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207 - 16. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 18. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643348 - 20. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712165