Methyl 3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 5319589
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4-dihydroxy-2-methylidenebutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C6H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAVZGKBBHXFFGL-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Methyl 3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.034519600000000206 |
| Inchi | InChI=1S/C6H10O4/c1-4(5(8)3-7)6(9)10-2/h5,7-8H,1,3H2,2H3 |
| Smiles | COC(=O)C(=C)C(CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all