4-Methyl-2-propan-2-ylpentanoate
PubChem CID: 23617109
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-propan-2-ylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C9H17O2- |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVTYKVHAFJRVJE-UHFFFAOYSA-M |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.494 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.441 |
| Compound Name | 4-Methyl-2-propan-2-ylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 157.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 157.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0582446 |
| Inchi | InChI=1S/C9H18O2/c1-6(2)5-8(7(3)4)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)/p-1 |
| Smiles | CC(C)CC(C(C)C)C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients