(S)-3-Methyl-2-pentanone
PubChem CID: 6994393
Connections displayed (default: 10).
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| Compound Synonyms | (s)-3-methyl-pentan-2-one, (3S)-3-methylpentan-2-one, (S)-3-Methyl-2-pentanone, SCHEMBL822429, UIHCLUNTQKBZGK-YFKPBYRVSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIHCLUNTQKBZGK-YFKPBYRVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.75 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.415 |
| Compound Name | (S)-3-Methyl-2-pentanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1794981999999998 |
| Inchi | InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)C |
| 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 Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients