Methyl tridecanoate
PubChem CID: 15608
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| Compound Synonyms | METHYL TRIDECANOATE, 1731-88-0, Tridecanoic acid, methyl ester, Tridecanoic acid methyl ester, Methyl n-tridecanoate, UNII-O2H463RING, EINECS 217-054-8, O2H463RING, MFCD00008977, NSC 163375, BRN 1769695, n-Tridecanoic acid methyl ester, Methyl tridecanoate ester, NSC-163375, DTXSID8061923, Methyl ester of tridecanoic acid, 4-02-00-01118 (Beilstein Handbook Reference), MethylTridecanoate, Methyl cocoate, Tridecanoic acid,methyl ester, tridecanoic acid-methyl ester, Tridecanoic Acid Methyl Ester, Methyl n-Tridecanoate, NSC 163375, methyl tridecylate, Methyl ntridecanoate, QSPL 203, SCHEMBL1647268, DTXCID6035524, CHEBI:143578, EINECS 267-018-0, Methyl tridecanoate, >=97% (GC), NSC163375, AKOS015839775, CS-W004287, HY-W004287, Methyl tridecanoate, analytical standard, AS-60387, SY051771, DB-043928, NS00025675, T0960, H10828, Q24764359, EF80D759-D71D-495A-A128-F98E5A2D6415, 217-054-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl tridecanoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNDDPBOKWCBQSM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.725 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.105 |
| Synonyms | methyl tridecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl tridecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| 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 | -4.1620311999999995 |
| Inchi | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182 - 5. Outgoing r'ship
FOUND_INto/from Crotalaria Juncea (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k - 11. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487 - 12. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 13. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 14. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 15. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 16. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all