Dehydromatricaria ester
PubChem CID: 5281146
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| Compound Synonyms | Dehydromatricaria ester, 692-94-4, cis-Dehydromaticaria ester, methyl (E)-dec-2-en-4,6,8-triynoate, Methyl (Z)-2-decene-4,6,8-triynoate, methyl (2E)-dec-2-en-4,6,8-triynoate, Dehydromatricaria methyl ester, cis-Dehydromatricaria methyl ester, 2Z-Dehydromatricaria ester, (E)-Dehydromatricaria ester, trans-Dehydromatricaria ester, 2-Decene-4,6,8-triynoic acid, methyl ester, (E)-, CHEBI:4366, DTXSID00876661, LBAVIXQTLKRIGP-MDZDMXLPSA-N, LMFA07010935, 2-Decene-4,6,8-triynoic acid, methyl ester, Dec-4,6,8-triyn-2-enoic acid, methyl ester, C08446, (Z)-2-Decene-4,6,8-triynoic acid methylester, Methyl ester(Z)-2-Decene-4,6,8-triynoic acid, (E)-2-Decene-4,6,8-triynoic acid methyl ester, 2-DECENE-4,6,8-TRIYONIC ACID, METHYL ESTER, Q27106352 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CC#C/C=C/C=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl (z)-2-decene-4,6,8-triynoate, also known as cis-dehydromatricaria methyl ester or (E)-2-decene-4,6,8-triynoic acid methyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, methyl (z)-2-decene-4,6,8-triynoate is considered to be a fatty ester lipid molecule. Methyl (z)-2-decene-4,6,8-triynoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl (z)-2-decene-4,6,8-triynoate is primarily located in the cytoplasm and in the membrane (predicted from logP). It can also be found in the extracellular space. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-dec-2-en-4,6,8-triynoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBAVIXQTLKRIGP-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | 1.468 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -3.627 |
| Synonyms | (e)-2-Decene-4,6,8-triynoate methyl ester, (Z)-2-Decene-4,6,8-triynoic acid methylester, 2Z-Dehydromatricaria ester, Methyl (Z)-2-decene-4,6,8-triynoate, Methyl ester(Z)-2-decene-4,6,8-triynoic acid, (e)-2-Decene-4,6,8-triynoic acid methyl ester, Methyl (Z)-2-decene-4,6,8-triynoic acid, cis-Dehydromaticaria ester, Dehydromatricaria methyl ester, Dehydromatricaria methyl ester, (e)-isomer, Dehydromatricaria methyl ester, 1-(14)C-labeled, cis-Dehydromatricaria methyl ester, Dehydromatricaria methyl ester, (Z)-isomer, trans-dehydromatricaria ester |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC#C/C=C/C(=O)OC |
| Compound Name | Dehydromatricaria ester |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.18 |
| 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 | -2.1615346 |
| Inchi | InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ |
| Smiles | CC#CC#CC#C/C=C/C(=O)OC |
| Nring | 21.0 |
| 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 acyls |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all