(s)-4-Hentriacontyl-dihydrofuran-2-one
PubChem CID: 139586623
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| Compound Synonyms | (s)-4-hentriacontyl-dihydrofuran-2-one, CHEBI:225518, (5S)-5-hentriacontyloxolan-2-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hentriacontyloxolan-2-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 16.3 |
| Is Pains | False |
| Molecular Formula | C35H68O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEECBJMOPMMMOY-UMSFTDKQSA-N |
| Fcsp3 | 0.9714285714285714 |
| Rotatable Bond Count | 30.0 |
| Compound Name | (s)-4-Hentriacontyl-dihydrofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.522 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 520.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 520.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.333547400000004 |
| Inchi | InChI=1S/C35H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33-35(36)37-34/h34H,2-33H2,1H3/t34-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Verbascum Fruticulosum (Plant) Rel Props:Source_db:cmaup_ingredients