methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]icos-2-enoate
PubChem CID: 101741814
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]icos-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C24H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLICNYYAPSKSMY-KLIPWGEBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.724 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.084 |
| Compound Name | methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]icos-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.3780944 |
| Inchi | InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients