4-Allylphenyl acetate
PubChem CID: 523825
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| Compound Synonyms | 3-(4-ACETOXYPHENYL)-1-PROPENE, 4-Allylphenyl acetate, 61499-22-7, (4-prop-2-enylphenyl) acetate, Chavicol acetate, Phenol, 4-(2-propenyl)-, acetate, Acetic acid 4-allyl-phenyl ester, Chavicol, acetate, MFCD00080402, (4-allylphenyl) acetate, SCHEMBL797506, CHEMBL108937, DTXSID10335214, AXHHVVBUOKYKJO-UHFFFAOYSA-N, CHEBI:190292, AKOS006274641, DB-314508 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6))OC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-prop-2-enylphenyl) acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXHHVVBUOKYKJO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.069 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.24 |
| Synonyms | chavicol acetate |
| Esol Class | Soluble |
| Functional Groups | C=CC, cOC(C)=O |
| Compound Name | 4-Allylphenyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| 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 |
| Esol | -2.7929714615384613 |
| Inchi | InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3 |
| Smiles | CC(=O)OC1=CC=C(C=C1)CC=C |
| Nring | 1.0 |
| 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 Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700388 - 2. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1179131 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all