Dioleic acid, diester with glycerol
PubChem CID: 6433933
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| Compound Synonyms | Dioleic acid, diester with glycerol, Glyceryl dioleate, 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol, 9-Octadecenoic acid (9Z)-, 1,1'-(2-hydroxy-1,3-propanediyl) ester, UNII-Z3MP1W91CW, 1,3-Di(cis-9-octadecenoyl)glycerol, 25637-84-7, EINECS 247-144-2, Z3MP1W91CW, SCHEMBL17099733, 9-Octadecenoic acid (Z)-, diester with 1,2,3-propanetriol, [2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate, 9-Octadecenoic acid, diester with 1,2,3-propanetriol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Triacylglycerols |
| Deep Smiles | CCCCCCCC/C=CCCCCCCCC=O)OCCCOC=O)CCCCCCC/C=C/CCCCCCCC))))))))))))))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Glycerolipids |
| Classyfire Subclass | Diradylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H72O5 |
| Inchi Key | DRAWQKGUORNASA-YAFCTCPESA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 36.0 |
| Synonyms | diolein |
| Esol Class | Insoluble |
| Functional Groups | C/C=C/C, C/C=CC, CO, COC(C)=O |
| Compound Name | Dioleic acid, diester with glycerol |
| Exact Mass | 620.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.538 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 621.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+ |
| Smiles | CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Entada Rheedii (Plant) Rel Props:Reference:ISBN:9788185042084