Isobutyl 8-methylnonanoate
PubChem CID: 91692812
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| Compound Synonyms | Isobutyl 8-methylnonanoate, 2-Methylpropyl 8-methylnonanoate, DTJLMFONYDSQIM-UHFFFAOYSA-N, Nonanoic acid, 8-methyl-, 2-methylpropyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl 8-methylnonanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTJLMFONYDSQIM-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.03 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.949 |
| Compound Name | Isobutyl 8-methylnonanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9349311999999994 |
| Inchi | InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3 |
| Smiles | CC(C)CCCCCCC(=O)OCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients