Decan-2-yl propanoate
PubChem CID: 545250
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| Compound Synonyms | decan-2-yl propanoate, 2-decanyl propionate, 55683-11-9, 2-Decanol, propanoate, 1-Methylnonyl propionate #, SCHEMBL13126847, CHEBI:87386, DTXSID90337877, HJQHFVTZMYPNGS-UHFFFAOYSA-N, Q27159580 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decan-2-yl propanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJQHFVTZMYPNGS-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Decan-2-yl propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6463637999999996 |
| Inchi | InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-12(3)15-13(14)5-2/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCC(C)OC(=O)CC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients