Stearic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
PubChem CID: 633404
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| Compound Synonyms | 32852-69-0, Stearic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, Octadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, OSKVRYMCKSTGKS-UHFFFAOYSA-N, DB-266583, (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl stearate #, Octadecanoic acid(2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, Octadecanoic acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C24H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSKVRYMCKSTGKS-UHFFFAOYSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -2.303 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.051 |
| Compound Name | Stearic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5951936 |
| Inchi | InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC1COC(O1)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients