Oxalic acid, butyl isohexyl ester
PubChem CID: 6420372
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Oxalic acid, butyl isohexyl ester, JYPCLOIOJBKFQA-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 | CCCCOC=O)C=O)OCCCCC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(4-methylpentyl) oxalate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O4 |
| Inchi Key | JYPCLOIOJBKFQA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | butyl isohexyl ester oxalic acid |
| Esol Class | Soluble |
| Functional Groups | COC(=O)C(=O)OC |
| Compound Name | Oxalic acid, butyl isohexyl ester |
| Exact Mass | 230.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.3 |
| 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/C12H22O4/c1-4-5-8-15-11(13)12(14)16-9-6-7-10(2)3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCOC(=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 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