2-Butenoic acid, methyl ester, (Z)-
PubChem CID: 643800
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl isocrotonate, Methyl cis-crotonate, 2-Butenoic acid, methyl ester, (Z)-, Methyl cis-2-butenoate, Methyl (Z)-2-butenoate, (Z)-Methyl crotonate, Crotonic acid, methyl ester, (Z)-, 4358-59-2, Isocrotonic acid, methyl ester, Methyl Z-propene-1-carboxylate, UNII-O53R929OTO, methyl (2Z)-but-2-enoate, O53R929OTO, 2-butenoic acid, methyl ester, (2Z)-, Isocrotonic acid methyl ester [MI], methyl (Z)-but-2-enoate, Methyl (2Z)-2-butenoate #, SCHEMBL2179903, DTXSID50878812, MCVVUJPXSBQTRZ-ARJAWSKDSA-N, 18707-60-3, NSC18745, NSC44868, (Z)-But-2-enoic acid methyl ester, NSC-44868, EN300-367569, Q27285342 |
|---|---|
| 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 | C/C=CC=O)OC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | MCVVUJPXSBQTRZ-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl (z)-2-butenoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC(=O)OC |
| Compound Name | 2-Butenoic acid, methyl ester, (Z)- |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| 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/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3- |
| Smiles | 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 Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248