Dodecyl octanoate
PubChem CID: 88472
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| Compound Synonyms | Dodecyl octanoate, Octanoic acid, dodecyl ester, 20292-09-5, lauryl caprylate, lauryl octanoate, UNII-2U627TBL66, 2U627TBL66, DODECYL CAPRYLATE, EINECS 243-698-4, DTXSID9066592, WE(12:0/8:0), dodecyloctanoate, Dodecyl octanoate #, SCHEMBL1173086, DTXCID1036252, CHEBI:179718, LMFA07010451, AS-79206, NS00026577, D92935, Q27255603, 243-698-4 |
|---|---|
| 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 | CCCCCCCCCCCCOC=O)CCCCCCC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecyl octanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40O2 |
| Inchi Key | OYQTUTLMOLEYNR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | dodecyl octanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dodecyl octanoate |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCOC(=O)CCCCCCC |
| 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 Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637