Propanoic acid 2-methyl 2-phenyl ethyl ester
PubChem CID: 55250347
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| Compound Synonyms | AKOS006273852, propanoic acid 2-methyl 2-phenyl ethyl ester |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCC=O)OCCcccccc6))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylpropyl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LYKBHIHIBJGTTD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | propanoic acid 2-methyl,2-phenyl ethyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propanoic acid 2-methyl 2-phenyl ethyl ester |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| 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/C12H16O2/c1-3-12(13)14-9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 |
| Smiles | CCC(=O)OCC(C)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164