Dihydrogalangal acetate
PubChem CID: 14638401
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| Compound Synonyms | Dihydrogalangal acetate, 129319-15-9, FEMA No. 4555, UNII-5NKX5Z17DY, 5NKX5Z17DY, 1'-acetoxydihydrochavicol acetate, 1-(4-acetoxyphenyl)propyl acetate, Benzenemethanol, 4-(acetyloxy)-alpha-ethyl-, 1-acetate, [4-(1-acetyloxypropyl)phenyl] acetate, 4-(Acetyloxy)-alphaethylbenzenemethanol acetate, Benzenemethanol, 4-(acetyloxy)-alpha-ethyl-, acetate, 1-[4-(Acetyloxy)phenyl]propyl acetate, 4-(ACETYLOXY)-.ALPHA.ETHYLBENZENEMETHANOL ACETATE, BENZENEMETHANOL, 4-(ACETYLOXY)-.ALPHA.-ETHYL-, 1-ACETATE, BENZENEMETHANOL, 4-(ACETYLOXY)-.ALPHA.-ETHYL-, ACETATE, 1-(4-(Acetyloxy)phenyl)propyl acetic acid, 1-[4-(Acetyloxy)phenyl]propyl acetic acid, Dihydrogalangal acetic acid, CHEMBL181165, SCHEMBL4242567, DTXSID90926381, WS-03271, DB-161361, NS00125579, Q27262601 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCcccccc6))OC=O)C)))))))OC=O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-(1-acetyloxypropyl)phenyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UAWHZODFGAHJCC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dihydrogalangal acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cOC(C)=O |
| Compound Name | Dihydrogalangal acetate |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3 |
| Smiles | CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058