Oxalic acid, cyclobutyl heptadecyl ester
PubChem CID: 6420626
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| Compound Synonyms | Oxalic acid, cyclobutyl heptadecyl ester, WVXPOWAITBXCHZ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCOC=O)C=O)OCCCC4 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-O-cyclobutyl 1-O-heptadecyl oxalate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H42O4 |
| Scaffold Graph Node Bond Level | C1CCC1 |
| Inchi Key | WVXPOWAITBXCHZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | cyclobutyl heptadecyl ester oxalic acid |
| Esol Class | Poorly soluble |
| Functional Groups | COC(=O)C(=O)OC |
| Compound Name | Oxalic acid, cyclobutyl heptadecyl ester |
| Exact Mass | 382.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.6 |
| 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/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-22(24)23(25)27-21-18-17-19-21/h21H,2-20H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1 |
| 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 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