(E)-2-Methyl-2-butenyl angelate
PubChem CID: 14446957
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| Compound Synonyms | (E)-2-Methyl-2-butenyl angelate, QJXVZKLQKPUDPW-OWNHSFIXSA-N, Q67880212, (Z)-(E)-2-Methylbut-2-en-1-yl 2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 2-methyl-2-butenyl ester, (Z,E)-, 2-Butenoic acid, 2-methyl-, (2E)-2-methyl-2-buten-1-yl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, (2E)-2-methyl-2-butenyl ester, (2Z)- |
|---|---|
| Ghose Rule | True |
| 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 | C/C=C/COC=O)/C=CC))/C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methylbut-2-enyl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Inchi Key | QJXVZKLQKPUDPW-OWNHSFIXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-2-methyl-2-butenyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(/C)C(=O)OC |
| Compound Name | (E)-2-Methyl-2-butenyl angelate |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6- |
| Smiles | C/C=C(\C)/COC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712073