Heptadec-16-en-12-ynoic acid
PubChem CID: 11594149
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| Compound Synonyms | Scleropyric acid, heptadec-16-en-12-ynoic acid, CHEBI:66440, Q27135001 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadec-16-en-12-ynoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C17H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZTFGAULNIGNTB-UHFFFAOYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.653 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.697 |
| Compound Name | Heptadec-16-en-12-ynoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.343086199999999 |
| Inchi | InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19) |
| Smiles | C=CCCC#CCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scleropyrum Wallichianum (Plant) Rel Props:Source_db:cmaup_ingredients