Methyl 5-hydroxy-4-oxopentanoate
PubChem CID: 10464455
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| Compound Synonyms | methyl 5-hydroxy-4-oxopentanoate, 66274-27-9, methyl5-hydroxy-4-oxopentanoate, SCHEMBL1689977, Methyl 5-hydroxy-4-oxopentanoic acid, 5-hydroxy-4-oxo-pentanoic acid methyl ester, EN300-6194045, 849-073-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | OCC=O)CCC=O)OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-hydroxy-4-oxopentanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKMQRPYLPSKVNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.414 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.289 |
| Synonyms | methyl 5-hydroxy-4-oxopentanoate |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O |
| Compound Name | Methyl 5-hydroxy-4-oxopentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.0753196000000001 |
| Inchi | InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h7H,2-4H2,1H3 |
| Smiles | COC(=O)CCC(=O)CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all