(3E,4S)-4-hydroxy-5-methylidene-3-octadecan-2-ylideneoxolan-2-one
PubChem CID: 101741815
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4S)-4-hydroxy-5-methylidene-3-octadecan-2-ylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C23H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMKLRFZQEDMTID-SNJAAQEYSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -5.214 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.223 |
| Compound Name | (3E,4S)-4-hydroxy-5-methylidene-3-octadecan-2-ylideneoxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.761434 |
| Inchi | InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)21-22(24)20(3)26-23(21)25/h22,24H,3-18H2,1-2H3/b21-19+/t22-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC/C(=C/1\[C@@H](C(=C)OC1=O)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients