Methyl 12-methyltetradecanoate
PubChem CID: 21206
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| Compound Synonyms | METHYL 12-METHYLTETRADECANOATE, 5129-66-8, Methyl 12-methylmyristate, 12-Methyltetradecanoic acid methyl ester, Tetradecanoic acid, 12-methyl-, methyl ester, CHEBI:142658, DTXSID20965581, Methyl tetradecanoate, 12-methyl, METHYL12-METHYLTETRADECANOATE, Methyl 12-methylmyristic acid, SCHEMBL2499676, 12-Methylmyristate methyl ester, methyl 12-methyl tetradeca-noate, DTXCID901393247, Methyl 12-methyltetradecanoic acid, 12-methylmyristic acid methyl ester, 12-Methyltetradecanoate methyl ester, MFCD00053774, 12-methyl Myristic Acid methyl ester, AKOS040755711, HY-W127497, PD077351, CS-0185725, NS00076560, 2819F46C-BD79-404E-8476-D485872B5904 |
|---|---|
| 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 | CCCCCCCCCCCCCC=O)OC)))))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-methyltetradecanoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJIUDNXPLSJWKE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9375 |
| Logs | -6.254 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.545 |
| Synonyms | methyl ester of (s)-12-methyl-tetradecanoic acid, methyl ester of 12-methyl tetradecanoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 12-methyltetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.42 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.8243659999999995 |
| Inchi | InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3 |
| Smiles | CCC(C)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 Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006