3-(3,4,5-Trimethoxyphenyl)propyl acetate
PubChem CID: 11196443
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COcccCCCOC=O)C))))))ccc6OC)))OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4,5-trimethoxyphenyl)propyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WWXLIDISDPJJIH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3-(3',4',5'-trimethoxy-phenyl)-propanyl-acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cOC |
| Compound Name | 3-(3,4,5-Trimethoxyphenyl)propyl acetate |
| Exact Mass | 268.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 268.3 |
| 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/C14H20O5/c1-10(15)19-7-5-6-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3 |
| Smiles | CC(=O)OCCCC1=CC(=C(C(=C1)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279