Methyl 14-methylpentadecanoate
PubChem CID: 21205
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 14-methylpentadecanoate, 5129-60-2, Pentadecanoic acid, 14-methyl-, methyl ester, 14-Methylpentadecanoic acid methyl ester, METHYL14-METHYLPENTADECANOATE, Methyl isohexadecanoate, SCHEMBL2259435, DTXSID80199289, Methyl 14-methylpentadecanoate #, CHEBI:157641, WAKCWJNDXBPEBP-UHFFFAOYSA-N, HY-N10507, AKOS040755719, PD078011, 14-methyl Pentadecanoic Acid methyl ester, NS00076544, B960C1EE-F6EB-4C1B-A297-24FE1DAB2747, Q63395534 |
|---|---|
| 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 | COC=O)CCCCCCCCCCCCCC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 14-methylpentadecanoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAKCWJNDXBPEBP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.594 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.572 |
| Synonyms | methyl 14-methylpentadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 14-methylpentadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.5 |
| 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 | -5.1288333999999995 |
| Inchi | InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 |
| Smiles | CC(C)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 Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701073 - 5. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112