4-Octenoic acid, methyl ester
PubChem CID: 5366856
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| Compound Synonyms | methyl (E)-oct-4-enoate, 4-Octenoic acid, methyl ester, Methyl 4Z-octenoate, 4-Octenoic acid methyl ester, METHYL (4E)-OCT-4-ENOATE, Methyl (4E)-4-octenoate, 1732-00-9, Methyl oct-4-enoate, (Z)-Methyl 4-octenoate, Methyl (4Z)-4-octenoate, Methyl 4-octenoate #, SCHEMBL3506096, SCHEMBL7700884, FEMA 3367, CHEBI:171743, Methyl ester(Z)-4-Octenoic acid, SSPBQLGVUAXSMH-AATRIKPKSA-N, Methyl ester(4Z)-4-Octenoic acid, LMFA07010956 |
|---|---|
| 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 | CCC/C=C/CCC=O)OC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of pineapple and other fruit aromas. Flavouring ingredient. Methyl 4Z-octenoate is found in pineapple and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-oct-4-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSPBQLGVUAXSMH-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (Z)-Methyl 4-octenoate, 4-Octenoic acid, methyl ester, cis-4-Octenoic acid, methyl ester, FEMA 3367, Methyl (4E)-4-octenoate, Methyl (4Z)-4-octenoate, Methyl (Z)-4-octenoate, Methyl (Z)-oct-4-enoate, Methyl 4Z-octenoate, Methyl cis-4-octenoate, Methyl ester(4Z)-4-octenoic acid, Methyl ester(Z)-4-octenoic acid, Methyl 4Z-octenoic acid, 4-octenoic acid, methyl ester |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 4-Octenoic acid, methyl ester |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -1.8993950000000002 |
| Inchi | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/CCC(=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 Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999