Methyl (E)oct-3-enoate
PubChem CID: 5364697
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 3-octenoate, 35234-16-3, METHYL-3-OCTENOATE, methyl (E)-oct-3-enoate, Methyl (E)oct-3-enoate, Methyl (3E)-3-octenoate, EINECS 252-450-4, Methyl (E)-3-octenoate, (E)-Methyl oct-3-enoate, 3-Octenoic acid, methyl ester, (E)-, DTXSID301313441, trans-3-Octenoic Acid, methyl ester, 3-Octenoic acid, methyl ester, trans-3-Octenoic acid methyl ester, Methyl trans-3-octenoate, SCHEMBL3811911, CHEBI:171757, DTXCID001743265, METHYL (3E)-OCT-3-ENOATE, (E)-oct-3-enoic acid methyl ester, AKOS006272535, EN300-23017038, 252-450-4 |
|---|---|
| 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 | CCCC/C=C/CC=O)OC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-oct-3-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | HAGXFSMJELVHFJ-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Methyl 3-octenoic acid, Methyl (3E)-oct-3-enoic acid, methyl (e)3-octenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | Methyl (E)oct-3-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+ |
| Smiles | CCCC/C=C/CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Vasconcellea Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138