4,8,12-Trimethyltridecan-4-olide
PubChem CID: 567139
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| Compound Synonyms | 4,8,12-Trimethyltridecan-4-olide, DTXSID401016046, 220904-24-5, DTXCID001474202, 5-(4,8-Dimethylnonyl)-5-methyldihydro-2(3H)-furanone # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4,8-dimethylnonyl)-5-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C16H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQTJGWFLEGISPH-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -0.454 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.439 |
| Compound Name | 4,8,12-Trimethyltridecan-4-olide |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3165668 |
| Inchi | InChI=1S/C16H30O2/c1-13(2)7-5-8-14(3)9-6-11-16(4)12-10-15(17)18-16/h13-14H,5-12H2,1-4H3 |
| Smiles | CC(C)CCCC(C)CCCC1(CCC(=O)O1)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients