Deca-4,6-diyn-1-yl 3-methylbutanoate
PubChem CID: 528753
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| Compound Synonyms | Deca-4,6-diyn-1-yl 3-methylbutanoate, 4,6-Decadiyn-1-ol isovalerate, Butanoic acid, 3-methyl-, 4,6-decadiyn-1-yl ester, deca-4,6-diynyl 3-methylbutanoate, 4,6-Decadiyn-1-ol, isovalerate, CHEBI:168311, NVMLEKVHEUTCIU-UHFFFAOYSA-N, DTXSID001231806, LMFA07010766, Isovaleric acid, 4,6-decadiynyl ester, 29314-16-7, Butanoic acid, 3-methyl-, 4,6-decadiynyl 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 | Hydrocarbons |
| Deep Smiles | CCCC#CC#CCCCOC=O)CCC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from Carthamus tinctorius (safflower). 4,6-Decadiyn-1-ol isovalerate is found in fats and oils and herbs and spices. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | deca-4,6-diynyl 3-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Inchi Key | NVMLEKVHEUTCIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4,6-Decadiyn-1-ol isovalerate, 4,6-Decadiyn-1-ol isovaleric acid, 4,6-decadiyn-1-ol-isovalerate |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC, COC(C)=O |
| Compound Name | Deca-4,6-diyn-1-yl 3-methylbutanoate |
| Kingdom | Organic compounds |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 |
| Smiles | CCCC#CC#CCCCOC(=O)CC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729