4-Heptenoic acid, ethyl ester, (E)-
PubChem CID: 5362816
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| Compound Synonyms | Ethyl (E)-hept-4-enoate, 54340-70-4, 4-Heptenoic acid, ethyl ester, (E)-, Ethyl (4E)-4-heptenoate, Ethyl 4-heptenoate, (E)-, Ethyl (E)-4-heptenoate, 5OTH5WMU7R, (E)-4-Heptenoic acid ethyl ester, UNII-5OTH5WMU7R, EINECS 259-113-0, (E)-ethyl 4-heptenoate, SCHEMBL11467652, DTXSID401313975, DB-220445, NS00057528, Q27262660 |
|---|---|
| Ghose Rule | False |
| 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 | CC/C=C/CCC=O)OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-hept-4-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | GITGIBUELGTBSG-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ethyl (e)-4-heptenoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 4-Heptenoic acid, ethyl ester, (E)- |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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 |
| Inchi | InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ |
| Smiles | CC/C=C/CCC(=O)OCC |
| 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 Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425