Oxalic acid, isohexyl pentyl ester
PubChem CID: 6420410
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Oxalic acid, isohexyl pentyl ester, KJXVJSQEOQHFTO-UHFFFAOYSA-N |
|---|---|
| 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 | CCCCCOC=O)C=O)OCCCCC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-O-(4-methylpentyl) 1-O-pentyl oxalate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O4 |
| Inchi Key | KJXVJSQEOQHFTO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | oxalic acid, isohexyl pentyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(=O)C(=O)OC |
| Compound Name | Oxalic acid, isohexyl pentyl ester |
| Exact Mass | 244.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.33 |
| 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/C13H24O4/c1-4-5-6-9-16-12(14)13(15)17-10-7-8-11(2)3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCOC(=O)C(=O)OCCCC(C)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 Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167