Methyl (2Z)-2-methyl-2-butenoate
PubChem CID: 5356352
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| Compound Synonyms | Angelic Acid Methyl Ester, 5953-76-4, Methyl angelate, Methyl 2-methylisocrotonate, methyl (Z)-2-methylbut-2-enoate, (Z)-methyl 2-methylbut-2-enoate, EINECS 227-718-9, DTXSID001302312, 2-Butenoic acid, 2-methyl-, methyl ester, (E)-, Methyl (2Z)-2-methyl-2-butenoate, 2-Carbomethoxy-2-butene, (E)-, Methyl (E)-2-methyl-2-butenoate, Methyl trans-2-methyl-2-butenoate, ANGELICACIDMETHYLESTER, Methyl (2E)-2-methyl-2-butenoate, NSC-55277, 2-Butenoic acid, 2-methyl-, methyl ester, (2E)-, (Z)-2-Methyl-2-butenoic Acid Methyl Ester, SCHEMBL432847, CHEMBL298987, DTXCID20909480, Methyl (Z)-2-Methyl-2-butenoate, NSC55277, MFCD00063645, 2-Methylisocrotonic Acid Methyl Ester, Methyl .alpha.-methylcrotonate, trans-, BS-23473, 2-Methylcrotonic acid, methyl ester, (E)-, A1126, NS00012996, (Z)-2-Methyl-but-2-enoic acid methyl ester, trans-2,3-Dimethylacrylic acid, methyl ester, D88382, 227-718-9 |
|---|---|
| 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 | COC=O)/C=CC))/C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | YYJWBYNQJLBIGS-PLNGDYQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl angelate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | Methyl (2Z)-2-methyl-2-butenoate |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4- |
| Smiles | C/C=C(/C)\C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
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