2-Methylbutyl 2-acetyloxyacetate
PubChem CID: 91695386
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| Compound Synonyms | 2-methylbutyl 2-acetyloxyacetate, 2-methylbutyl (acetyloxy)acetate, CHEBI:87280, OBQRYHNHTBHZOI-UHFFFAOYSA-N, Acetoxyacetic acid, 2-methylbutyl ester, Q27159485 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl 2-acetyloxyacetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C9H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBQRYHNHTBHZOI-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-Methylbutyl 2-acetyloxyacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 188.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 188.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 188.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6285825999999994 |
| Inchi | InChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3 |
| Smiles | CCC(C)COC(=O)COC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients