1-Tridecanol
PubChem CID: 8207
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| Compound Synonyms | 1-TRIDECANOL, Tridecanol, Tridecan-1-ol, 112-70-9, Tridecyl alcohol, 26248-42-0, n-Tridecan-1-ol, n-Tridecanol, n-Tridecyl alcohol, 80206-82-2, 1-Hydroxytridecane, MFCD00004756, N-TRIDECYL-D27 ALCOHOL, DTXSID2021947, CHEBI:34123, NSC-5252, 8I9428H868, DTXCID901947, CAS-112-70-9, CCRIS 8591, HSDB 5574, NSC 5252, EINECS 203-998-8, BRN 1739991, AI3-35264, UNII-8I9428H868, EINECS 279-420-3, 1-Tridecanol, 97%, Maybridge1_004320, SCHEMBL20879, 1-TRIDECANOL [HSDB], BIDD:ER0306, CHEMBL24832, WLN: Q13, HMS553M10, NSC5252, Tox21_202208, Tox21_300138, LMFA05000171, STL287936, AKOS005267216, CS-W004293, HY-W004293, NCGC00164019-01, NCGC00164019-02, NCGC00164019-03, NCGC00254162-01, NCGC00259757-01, 1-Tridecanol, purum, >=98.0% (GC), BP-28084, BS-14333, SY049489, NS00007712, T0803, H10847, EN300-1841776, Q161684, 85AD1334-FDF8-446D-BF63-A7EE6B26FE07, F0001-0261 |
|---|---|
| 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 | CCCCCCCCCCCCCO |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | 1-tridecanol is a long chain fatty alcohol with a C-13 carbon back bone. It was found to be the most effective for controlling cariogenic bacterium. [HMDB] |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, Q96RI1, Q16236, P10275 |
| Iupac Name | tridecan-1-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFRVVPUIAFSTFO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -5.206 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 3.693 |
| Synonyms | 1-Tridecanol, fatty alcohol c-13, Tridecyl alcohol, 1-Tridecanol, trialuminum salt, 1-Tridecyl alcohol, N-Tridecanol, Fatty alcohol c-13, 1-tridecanol, tridecanol |
| Substituent Name | Long chain fatty alcohol, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 1-Tridecanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 200.36 |
| 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 | -3.8149692 |
| Inchi | InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 |
| Smiles | CCCCCCCCCCCCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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