2,8-Decadiene-4,6-diynoic acid, methyl ester
PubChem CID: 5319573
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| Compound Synonyms | 505-02-2, 2(E),8(E)-Matricaria ester, SCHEMBL16685623, DTXSID10876298, GXPDZHWFJLUFGY-SCPMJEMWSA-N, 2,8-Decadiene-4,6-diynoic acid, methyl ester |
|---|---|
| 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 | Fatty alcohols, Hydrocarbons |
| Deep Smiles | C/C=C/C#CC#C/C=C/C=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,8E)-deca-2,8-dien-4,6-diynoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O2 |
| Inchi Key | GXPDZHWFJLUFGY-SCPMJEMWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | matricaria ester |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C#CC#C/C=C/C(=O)OC |
| Compound Name | 2,8-Decadiene-4,6-diynoic acid, methyl ester |
| Exact Mass | 174.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9+ |
| Smiles | C/C=C/C#CC#C/C=C/C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 4. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Source_db:npass_chem_all