alpha-Ethylphenyl-acetate
PubChem CID: 3881907
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| Compound Synonyms | PHENYLBUTYRATE SODIUM, alpha-ethylphenyl-acetate, OFJWFSNDPCAWDK-UHFFFAOYSA-M, AKOS024437759, NCGC00178059-01 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCcccccc6))))))C=O)[O-] |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H11O2- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFJWFSNDPCAWDK-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.486 |
| Synonyms | phenyl acetate, ethyl |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | alpha-Ethylphenyl-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 163.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 163.076 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 163.19 |
| 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 |
| Esol | -3.2351151999999996 |
| Inchi | InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/p-1 |
| Smiles | CCC(C1=CC=CC=C1)C(=O)[O-] |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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