Palmitic acid, trimethylene ester
PubChem CID: 626761
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| Compound Synonyms | Palmitic acid, trimethylene ester, Hexadecanoic acid, 1,3-propanediyl ester, G3KR7FEV9Y, 1,3-Propanediyl dipalmitate, 1,3-Propanediol, dipalmitate, 818-21-3, UNII-G3KR7FEV9Y, Hexadecanoic acid, 1,1'-(1,3-propanediyl) ester, 1,3-Propanediol dipalmitate, 3-hexadecanoyloxypropyl hexadecanoate, SCHEMBL3504080, FBFGIPIHQQUDQF-UHFFFAOYSA-N, 3-(Palmitoyloxy)propyl palmitate # |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)OCCCOC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hexadecanoyloxypropyl hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H68O4 |
| Inchi Key | FBFGIPIHQQUDQF-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 34.0 |
| Synonyms | 1,3-propanediyl ester bispalmitic acid |
| Esol Class | Insoluble |
| Functional Groups | COC(C)=O |
| Compound Name | Palmitic acid, trimethylene ester |
| Exact Mass | 552.512 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.512 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(36)38-32-29-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965