Phenyl isobutyrate
PubChem CID: 519756
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| Compound Synonyms | Phenyl isobutyrate, 20279-29-2, Phenyl 2-methylpropanoate, Isobutyric Acid Phenyl Ester, Propanoic acid, 2-methyl-, phenyl ester, phenyl 2-methylpropionate, Phenyl isobutanoate, Isobutyric acid, phenyl ester, DTXSID80334133, Propanoic acid, 2-methyl, phenyl ester, MFCD00157315, SCHEMBL514357, DTXCID90285223, 2-methyl-propionic acid phenyl ester, AKOS003042578, AS-64057, DB-243604, CS-0205060, I0482, D91164, 630-690-4 |
|---|---|
| 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 |
| Deep Smiles | CCC=O)Occcccc6))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PIZOACXKIKXRDJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | phenyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Phenyl isobutyrate |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3 |
| Smiles | CC(C)C(=O)OC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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