Allyl stearate
PubChem CID: 80500
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| Compound Synonyms | Allyl stearate, 6289-31-2, Stearic acid, allyl ester, prop-2-enyl octadecanoate, Octadecanoic acid, 2-propenyl ester, ALLYL OCTADECANOATE, UNII-201TK826D9, NSC-5642, EINECS 228-527-3, 201TK826D9, Octadecanoic acid, 2-propen-1-yl ester, AI3-23189, DTXSID50212055, NSC 5642, Allyl stearic acid, MFCD00048490, ALLYL STEARATE [INCI], SCHEMBL195437, CHEMBL2229590, DTXCID50134546, NSC5642, AS-77334, DB-054317, NS00035211, D93519, Q27253391, 228-527-3 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C21H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPCIWDZYMSZAEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.941 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.432 |
| Compound Name | Allyl stearate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.375303799999999 |
| Inchi | InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all