Octanedioic acid, 2-ethyl-, bis(2-ethylhexyl) ester
PubChem CID: 523016
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| Compound Synonyms | Octanedioic acid, 2-ethyl-, bis(2-ethylhexyl) ester, Di 2-ethyl hexyl 2-ethyl suberate, 922-09-8, DTXSID70335134 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax diesters, Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CCCCCCC=O)OCCCCCC))))CC))))))CC)))))))))))CC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis(2-ethylhexyl) 2-ethyloctanedioate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H50O4 |
| Inchi Key | XNLFDVGJJPYNGF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | octanedioic acid-2-ethyl-bis-(2-ethylhexyl) ester |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octanedioic acid, 2-ethyl-, bis(2-ethylhexyl) ester |
| Exact Mass | 426.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H50O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h22-24H,6-21H2,1-5H3 |
| Smiles | CCCCC(CC)COC(=O)CCCCCC(CC)C(=O)OCC(CC)CCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Garuga Pinnata (Plant) Rel Props:Reference:ISBN:9788172362300