[4,5-Dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate
PubChem CID: 5320184
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| Compound Synonyms | 37577-42-7, [4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate, DTXSID60415772, DB-252917, 4,5-Dimethyl-1-(6-oxotetrahydro-2H-pyran-2-yl)-2-tricosanyl acetate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C32H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWMYETQELIMXBJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -7.356 |
| Rotatable Bond Count | 24.0 |
| Logd | 5.036 |
| Compound Name | [4,5-Dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 508.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.355033600000002 |
| Inchi | InChI=1S/C32H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(2)28(3)25-31(35-29(4)33)26-30-23-21-24-32(34)36-30/h27-28,30-31H,5-26H2,1-4H3 |
| Smiles | CCCCCCCCCCCCCCCCCCC(C)C(C)CC(CC1CCCC(=O)O1)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients