1,3-dihydroxypropan-2-yl (Z)-octadec-7-enoate
PubChem CID: 46883475
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| Compound Synonyms | CHEMBL1080793 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxypropan-2-yl (Z)-octadec-7-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C21H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHUFNQJZXTZGGB-QXMHVHEDSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 19.0 |
| Compound Name | 1,3-dihydroxypropan-2-yl (Z)-octadec-7-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.293 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7592914 |
| Inchi | InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h11-12,20,22-23H,2-10,13-19H2,1H3/b12-11- |
| Smiles | CCCCCCCCCC/C=C\CCCCCC(=O)OC(CO)CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients