Eugenyl hexanoate
PubChem CID: 6428968
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Eugenyl hexanoate, CHEMBL4173734, SCHEMBL20723700, CBTUXJRFSPCNEZ-UHFFFAOYSA-N |
|---|---|
| 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 | CCCCCC=O)Occcccc6OC))))CC=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methoxy-4-prop-2-enylphenyl) hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CBTUXJRFSPCNEZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | eugenyl hexanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cOC, cOC(C)=O |
| Compound Name | Eugenyl hexanoate |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| 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/C16H22O3/c1-4-6-7-9-16(17)19-14-11-10-13(8-5-2)12-15(14)18-3/h5,10-12H,2,4,6-9H2,1,3H3 |
| Smiles | CCCCCC(=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 Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g