Methyl 3-butenoate
PubChem CID: 77314
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 3-butenoate, 3724-55-8, Methyl But-3-enoate, 3-Butenoic acid, methyl ester, methyl-3-butenoate, methylbut-3-enoate, CH2=CHCH2C(O)OCH3, but-3-enoic acid methyl ester, EINECS 223-076-9, MFCD00082587, NSC 250983, DTXSID5063150, Methyl vinylacetate, methyl 3-buteneoate, Methyl 3-butenoate, 95%, 3Butenoic acid, methyl ester, SCHEMBL183554, DTXCID5039305, SCHEMBL13123537, BCP21651, NSC250983, AKOS017276233, NSC-250983, BS-22316, SY025883, DB-069512, CS-0158011, M3405, NS00030170, EN300-113971, F15018, Methyl But-3-enoate pound>>3-Butenoic acid, methyl ester, 223-076-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | COC=O)CC=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl but-3-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | GITITJADGZYSRL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl but-3-enoate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Methyl 3-butenoate |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3 |
| Smiles | COC(=O)CC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608