Ethyl oct-4-enoate
PubChem CID: 61934
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| Compound Synonyms | ethyl oct-4-enoate, Ethyl 4-octenoate, 4-Octenoic acid, ethyl ester, 138234-61-4, DTXSID20865719, ethyl (E)-4-octenoate, MFCD00015573, DTXCID10814094, WRUZCQAJIHSQPL-UHFFFAOYSA-N, MFCD09838443, SY271503, SY271790, DB-085248, Q27159743 |
|---|---|
| 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 | CCCC=CCCC=O)OCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl oct-4-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRUZCQAJIHSQPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 7.0 |
| Synonyms | ethyl 4-octenoate |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | Ethyl oct-4-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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 | -2.1534624 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3 |
| Smiles | CCCC=CCCC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
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FOUND_INto/from Vitis Vulpina (Plant) Rel Props:Reference: