(2R)-4-Methyl-5-oxo-2-propyl-2,5-dihydrofuran-3-carboxylic acid
PubChem CID: 71360444
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 390401-25-9, DTXSID40784236, (2R)-4-Methyl-5-oxo-2-propyl-2,5-dihydrofuran-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-4-methyl-5-oxo-2-propyl-2H-furan-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C9H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMDXRLRSQUTZAT-ZCFIWIBFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.884 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.519 |
| Compound Name | (2R)-4-Methyl-5-oxo-2-propyl-2,5-dihydrofuran-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0629345999999997 |
| Inchi | InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1 |
| Smiles | CCC[C@@H]1C(=C(C(=O)O1)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients