2-Octenoic acid, methyl ester, (2Z)-
PubChem CID: 11040937
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| Compound Synonyms | Methyl (E)-2-octenoate, 2-Octenoic acid, methyl ester, (2Z)-, 68854-59-1, Methyl cis-2-octenoate, METHYL (2Z)-OCT-2-ENOATE, methyl (Z)-oct-2-enoate, DTXSID60887516, 2-Octenoic acid, methyl ester, (Z)-, FEMA 3712, DTXCID70911912, CHEBI:169330, CJBQSBZJDJHMLF-FPLPWBNLSA-N, (Z)-Oct-2-enoic acid methyl ester, LMFA07010932 |
|---|---|
| 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 | CCCCC/C=CC=O)OC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-oct-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | CJBQSBZJDJHMLF-FPLPWBNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (E)-2-Octenoate methyl ester, FEMA 3712, Methyl 2-octenoate, Methyl cis-2-octenoate, Methyl (e)-2-octenoic acid, methyl (e)2-octenoate, methyl(e)-2-octenoate |
| Substituent Name | Fatty acid ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=CC(=O)OC |
| Compound Name | 2-Octenoic acid, methyl ester, (2Z)- |
| 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/h7-8H,3-6H2,1-2H3/b8-7- |
| Smiles | CCCCC/C=C\C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640 - 3. Outgoing r'ship
FOUND_INto/from Vasconcellea Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138