Methyl (E)-4-decenoate
PubChem CID: 5366840
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| Compound Synonyms | Methyl (E)-4-decenoate, 93979-14-7, methyl (E)-dec-4-enoate, Methyl trans-4-decenoate, Methyl 4-decenoate, (4E)-, UNII-T880IM6I12, 4-Decenoic acid, methyl ester, (E)-, 4-Decenoic acid, methyl ester, (4E)-, T880IM6I12, METHYL-TRANS-4-DECENOATE, 4-Decenoic acid, methyl ester, Methyl 4-decenoate, (4E)-methyl 4-decenoate, Methyl 4-decenoate (trans), Methyl-deca-4-enoate (trans), SCHEMBL1929342, Methyl ester of 4-Decenoic acid, CRHITZQXHNFRAZ-BQYQJAHWSA-N, Q27289806 |
|---|---|
| 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 | CCCCC/C=C/CCC=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-dec-4-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRHITZQXHNFRAZ-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.135 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.548 |
| Synonyms | methyl dec-4-enoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Methyl (E)-4-decenoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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 | -2.6280297999999997 |
| Inchi | InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ |
| Smiles | CCCCC/C=C/CCC(=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 Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all