2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
PubChem CID: 5323652
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| Compound Synonyms | Methyl tiglate, 6622-76-0, Methyl 2-methylcrotonate, Tiglic acid methyl ester, Methyl 2-methyl-2-butenoate, methyl (E)-2-methylbut-2-enoate, Methyl (E)-2-methylcrotonate, Methyl alpha-methylcrotonate, methyl 2-methylbut-2-enoate, Methyl trans-2-methylcrotonate, 41725-90-0, EINECS 229-575-8, NSC 55277, BRN 1720455, AI3-35988, EINECS 255-518-1, Crotonic acid, 2-methyl-, methyl ester, (E)-, 2-Butenoic acid, 2-methyl-, methyl ester, 2-Carbomethoxy-2-butene, (E)-, Methyl trans-2-methyl-2-butenoate, DTXSID30878830, 2-Butenoic acid, 2-methyl-, methyl ester, (2E)-, (E)-methyl 2-methylbut-2-enoate, Methyl (E)-2-methyl-2-butenoate, Methyl (2E)-2-methyl-2-butenoate, methyl (2Z)-2-methylbut-2-enoate, NSC-55277, MFCD00016654, Tiglic acid, methyl ester (6CI,7CI), Tiglic acid, methyl ester, Methyl tiglate, AldrichCPR, 7B33DP4YUM, CHEMBL55121, SCHEMBL306388, CHEBI:185318, DTXCID401016860, AS-76802, METHYL (2E)-2-METHYLBUT-2-ENOATE, NS00082465, T0248, EN300-98186, EN300-658913, Crotonic acid, 2-methyl-, methyl ester, (E)-(8CI), Q63396422, 229-575-8 |
|---|---|
| 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=C/C))/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 (E)-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-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl tiglate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | 2-Butenoic acid, 2-methyl-, methyl ester, (2E)- |
| 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
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 2. Outgoing r'ship
FOUND_INto/from Victoria Amazonica (Plant) Rel Props:Reference:ISBN:9788172363093