CID 543388
PubChem CID: 543388
Connections displayed (default: 10).
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| Compound Synonyms | DTXSID601315084, PD094671 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadec-11-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C16H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGMYDQCXGIMHLL-UHFFFAOYSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.098 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.763 |
| Compound Name | CID 543388 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.692166799999999 |
| Inchi | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18) |
| Smiles | CCCCC=CCCCCCCCCCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients