Eugenyl valerate
PubChem CID: 54299705
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| Compound Synonyms | Eugenyl valerate, CHEMBL4175181, SCHEMBL11613528, Q65225330 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCCCC=O)Occcccc6OC))))CC=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methoxy-4-prop-2-enylphenyl) pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SDIIJSQTFOIQRD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | eugenyl valerate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC, cOC(C)=O |
| Compound Name | Eugenyl valerate |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| 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/C15H20O3/c1-4-6-8-15(16)18-13-10-9-12(7-5-2)11-14(13)17-3/h5,9-11H,2,4,6-8H2,1,3H3 |
| Smiles | CCCCC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712043