Propyl tiglate
PubChem CID: 5367762
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| Compound Synonyms | Propyl tiglate, 61692-83-9, propyl (E)-2-methylbut-2-enoate, Propyl 2-methylcrotonate, EINECS 262-906-4, AI3-33795, 2-Butenoic acid, 2-methyl-, propyl ester, (E)-, n-Propyl tiglate, Propyl trans-2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, propyl ester, (2E)-, SCHEMBL730199, (E)-propyl 2-methylbut-2-enoate, DTXSID401317472, AKOS006280827, Propyl (2E)-2-methyl-2-butenoate #, NS00052870, Q67880064, 262-906-4 |
|---|---|
| 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=C/C))/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | RZWMDOQSXWAAMC-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | propyl tiglate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | Propyl tiglate |
| 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 |
| 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 |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1340