(3E,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID: 11778320
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| Compound Synonyms | CHEMBL509648 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOHSBTYPSYCTIC-WPDDIUJQSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.187 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.085 |
| Compound Name | (3E,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8511303999999997 |
| Inchi | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13-14,16,18H,4-12H2,2H3/b15-13+/t14-,16+/m0/s1 |
| Smiles | C[C@H]1[C@H](/C(=C\CCCCCCCCCC#C)/C(=O)O1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all