Methyl 2-pentenoate
PubChem CID: 5364718
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| Compound Synonyms | Methyl 2-pentenoate, 15790-88-2, 818-59-7, Methyl (2E)-pent-2-enoate, (E)-methyl pent-2-enoate, methyl (E)-pent-2-enoate, 2-Pentenoic acid, methyl ester, (2E)-, methyl trans-2-pentenoate, Methyl trans-pent-2-enoate, MFCD00137611, 2-Pentenoic acid, methyl ester, 2-Pentenoic acid, methyl ester, (E)-, Methyl 3-ethylacrylate, methyl 2-transpentenoate, methyl 2-trans-pentenoate, trans-methyl pent-2-enoate, 1-(Methoxycarbonyl)but-1-ene, (E)-C2H5CH=CHC(O)OCH3, (E)-Pent-2-enoic acid methyl ester, AKOS006223900, AS-54554, CS-0161339, G15160, Q10348365 |
|---|---|
| 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 | CC/C=C/C=O)OC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-pent-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | MBAHGFJTIVZLFB-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl(e)-pent-2-enoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Methyl 2-pentenoate |
| 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/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3/b5-4+ |
| Smiles | CC/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 Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103