Furanone A
PubChem CID: 139584189
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| Compound Synonyms | Furanone A, CHEBI:200941, (E)-3-(4-oxo-2-propyluran-3-yl)prop-2-enoic acid, (2E)-3-(4-oxo-2-Propyl-4,5-dihydrofuran-3-yl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSFWBZJRQNTKQQ-SNAWJCMRSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.201 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.635 |
| Compound Name | Furanone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5358523999999996 |
| Inchi | InChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+ |
| Smiles | CCCC1=C(C(=O)CO1)/C=C/C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients