Oxalic acid, allyl octyl ester
PubChem CID: 6420247
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| Compound Synonyms | Oxalic acid, allyl octyl ester, QSPL 031, SCHEMBL2352256, AKTXZSQBASLVEG-UHFFFAOYSA-N, octyl prop-2-en-1-yl ethanedioate |
|---|---|
| Ghose Rule | True |
| 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 monoesters |
| Deep Smiles | CCCCCCCCOC=O)C=O)OCC=C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-octyl 2-O-prop-2-enyl oxalate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O4 |
| Inchi Key | AKTXZSQBASLVEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | allyl octyl ester oxalic acid |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(=O)C(=O)OC |
| Compound Name | Oxalic acid, allyl octyl ester |
| Exact Mass | 242.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.31 |
| Gi Absorption | True |
| 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/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3 |
| Smiles | CCCCCCCCOC(=O)C(=O)OCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748