2-Butenoic acid, 2-methyl-, propyl ester, (Z)-
PubChem CID: 6437044
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| Compound Synonyms | Propyl 2-methylisocrotonate, propyl angelate, 53082-57-8, propyl (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, propyl ester, (Z)-, n-Propyl angelate, EINECS 258-349-1, SCHEMBL2351899, DTXSID501317118, propyl (z)-2-methyl-2-butenoate, DB-321420, NS00089266 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCOC=O)/C=CC))/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Propyl angelate, also known as propyl angelic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl angelate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl angelate can be found in roman camomile, which makes propyl angelate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl (Z)-2-methylbut-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | RZWMDOQSXWAAMC-ALCCZGGFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Butenoic acid, 2-methyl-, propyl ester, (Z)-, N-propyl angelate, Propyl 2-methylisocrotonate, Propyl 2-methylisocrotonic acid, Propyl angelic acid, 2-methyl-2-propyl-angelate, propyl angelate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | 2-Butenoic acid, 2-methyl-, propyl ester, (Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5- |
| Smiles | CCCOC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all