(Z,2S)-2-[(1R)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid
PubChem CID: 101025022
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,2S)-2-[(1R)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJCKPMJBMKKRIP-WBNOOXNUSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (Z,2S)-2-[(1R)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.406864399999999 |
| Inchi | InChI=1S/C19H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20)4-2/h2,9-10,17-18,20H,3,5-8,11-16H2,1H3,(H,21,22)/b10-9-/t17-,18-/m0/s1 |
| Smiles | CCCCCC/C=C\CCCCCC[C@@H]([C@H](C#C)O)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients