4-Isopropylphenyl acetate
PubChem CID: 75872
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| Compound Synonyms | 4-Isopropylphenyl acetate, 2664-32-6, p-Cumenyl acetate, (4-propan-2-ylphenyl) acetate, AI3-20009, Phenol, 4-(1-methylethyl)-, acetate, EINECS 220-192-1, 4-Isopropylphenylacetate, 4-Isopropylphenyl acetate #, CHEMBL486945, SCHEMBL1714626, DTXSID40181180, MFCD01035335, NSC407857, 4-(1-Methylethyl)-phenol 1-acetate, AKOS002948054, NSC 407857, NSC-407857, AC-14059, DB-046994, NS00028141, G78362 |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CC=O)Occcccc6))CC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-propan-2-ylphenyl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SGFXBRIXZGHPBH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | phenol, 4-(1-methylethyl)-acetate |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | 4-Isopropylphenyl acetate |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| 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/C11H14O2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12/h4-8H,1-3H3 |
| Smiles | CC(C)C1=CC=C(C=C1)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1276