3-(5-Methoxycarbonyl-2-oxopyran-3-yl)butanoic acid
PubChem CID: 101875571
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-methoxycarbonyl-2-oxopyran-3-yl)butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C11H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEWJFDSWHDYAPS-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | 0.303 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.387 |
| Compound Name | 3-(5-Methoxycarbonyl-2-oxopyran-3-yl)butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 240.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.10031532941176491 |
| Inchi | InChI=1S/C11H12O6/c1-6(3-9(12)13)8-4-7(10(14)16-2)5-17-11(8)15/h4-6H,3H2,1-2H3,(H,12,13) |
| Smiles | CC(CC(=O)O)C1=CC(=COC1=O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients