Isopropyl 3-methyl-2-butenoate
PubChem CID: 15613
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| Compound Synonyms | Isopropyl 3-methyl-2-butenoate, SCHEMBL1532529, QQVQBUXUAZCLLZ-UHFFFAOYSA-N, AKOS017265435, 3-Methyl,2-butenoic acid, isopropyl ester, Crotonic acid, 3-methyl-, isopropyl ester, 2-Butenoic acid, 3-methyl, 1-methylethyl ester, Q27260780 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQVQBUXUAZCLLZ-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.022 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.102 |
| Compound Name | Isopropyl 3-methyl-2-butenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0104276 |
| Inchi | InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 |
| Smiles | CC(C)OC(=O)C=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients