Methyl undecanoate
PubChem CID: 15607
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| Compound Synonyms | METHYL UNDECANOATE, 1731-86-8, Undecanoic acid, methyl ester, Undecanoic acid methyl ester, Methyl n-undecanoate, EINECS 217-053-2, UNII-K67YZ97W6C, MFCD00008957, n-Undecanoic acid methyl ester, BRN 1762129, K67YZ97W6C, undecanoic acid-methyl ester, Methyl ester of undecanoic acid, DTXSID3061922, CHEBI:87527, 3-02-00-00858 (Beilstein Handbook Reference), undecanoic acid methylester, methylundecanoate, Methyl undecanoate, 99%, SCHEMBL124223, DTXCID1035523, Methyl undecanoate, ~99% (GC), AKOS015903906, CS-W004285, HY-W004285, Methyl undecanoate, analytical standard, AS-59703, FM137798, SY049769, DB-043927, NS00025674, U0050, Q27159700, 2C014F7C-5D43-493E-94C4-C306D0A5B10B, Methyl undecanoate, certified reference material, TraceCERT(R), 217-053-2 |
|---|---|
| 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 | CCCCCCCCCCC=O)OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl undecanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPQPWPZFBULGKT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.7 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.784 |
| Synonyms | methyl undecanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl undecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 | -3.4900963999999997 |
| Inchi | InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCCCCC(=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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958 - 2. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all