(3E,4S)-3-Hexadecylidenedihydro-4-hydroxy-5-methylene-2(3H)-furanone
PubChem CID: 44576045
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| Compound Synonyms | 139559-06-1, (3E,4S)-3-Hexadecylidenedihydro-4-hydroxy-5-methylene-2(3H)-furanone, CHEMBL450686, DTXSID601160493 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4S)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C21H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFEZVKMFKXUREP-LFNFIXQYSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.877 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.114 |
| Compound Name | (3E,4S)-3-Hexadecylidenedihydro-4-hydroxy-5-methylene-2(3H)-furanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.922699199999999 |
| Inchi | InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17+/t20-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients