4-Pentenyl propionate
PubChem CID: 523733
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| Compound Synonyms | 4-Pentenyl propionate, 4-Penten-1-ol, propanoate, SCHEMBL21986681, Propanoic acid, 4-pentenyl ester, ROJSQZUHNAFOPE-UHFFFAOYSA-N |
|---|---|
| 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 | CCC=O)OCCCC=C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-4-enyl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | ROJSQZUHNAFOPE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4-pentenyl propionate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | 4-Pentenyl propionate |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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 |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h3H,1,4-7H2,2H3 |
| Smiles | CCC(=O)OCCCC=C |
| 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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699976