Oxalic acid, allyl hexadecyl ester
PubChem CID: 6420236
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| Compound Synonyms | Oxalic acid, allyl hexadecyl ester, QSPL 068, QSPL 128, CMTRXAQIIFRTCO-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 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCOC=O)C=O)OCC=C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-hexadecyl 2-O-prop-2-enyl oxalate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H38O4 |
| Inchi Key | CMTRXAQIIFRTCO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | allyl hexadecyl ester oxalic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, COC(=O)C(=O)OC |
| Compound Name | Oxalic acid, allyl hexadecyl ester |
| Exact Mass | 354.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.5 |
| 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/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21(23)20(22)24-18-4-2/h4H,2-3,5-19H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCOC(=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