Ethyl 4-tert-butylbenzoate
PubChem CID: 79408
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| Compound Synonyms | ethyl 4-tert-butylbenzoate, 5406-57-5, 4-tert-butylbenzoic acid ethyl ester, ethyl 4-(tert-butyl)benzoate, ethyl 4-t-butylbenzoate, Ethyl 4-(1,1-dimethylethyl)benzoate, EINECS 226-465-1, AI3-20682, CHEBI:87686, DTXSID60968894, NSC 7038, Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester, NSC7038, MFCD00015152, SCHEMBL571045, 4-tert-Butylbenzoicacidethylester, DTXCID001396456, NSC-7038, AKOS008947972, CS-0195834, NS00043164, E89331, Q27159828, 226-465-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-tert-butylbenzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C13H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LIQWHXBLFOERRD-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Ethyl 4-tert-butylbenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8662669999999992 |
| Inchi | InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3 |
| Smiles | CCOC(=O)C1=CC=C(C=C1)C(C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients