Decanoic acid, 2,4,6-trimethyl-, methyl ester
PubChem CID: 560457
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| Compound Synonyms | Decanoic acid, 2,4,6-trimethyl-, methyl ester, UKJPOLUCWGYCQO-UHFFFAOYSA-N, Methyl 2,4,6-trimethyldecanoate # |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | UKJPOLUCWGYCQO-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | Decanoic acid, 2,4,6-trimethyl-, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4,6-trimethyldecanoate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.982031199999999 |
| Inchi | InChI=1S/C14H28O2/c1-6-7-8-11(2)9-12(3)10-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3 |
| Smiles | CCCCC(C)CC(C)CC(C)C(=O)OC |
| Xlogp | 5.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H28O2 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients