Methyl tetradecenoate
PubChem CID: 14176610
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| Compound Synonyms | methyl tetradecenoate, SCHEMBL11059752 |
|---|---|
| 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/C=C/C=O)OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-tetradec-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKTWGIPZKUEHIY-BUHFOSPRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -5.603 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.299 |
| Synonyms | methyl tetradecenoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Methyl tetradecenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.475899399999999 |
| Inchi | InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h13-14H,3-12H2,1-2H3/b14-13+ |
| Smiles | CCCCCCCCCCC/C=C/C(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108