Chemical Name - Methyl Aceto Acetate
Mol Weight - 116.116
Smiles - CC(CC(OC)=O)=O
Mol Weight - 116.116
Smiles - CC(CC(OC)=O)=O
| Property Value | |
| Mol Name | Methyl Aceto Acetate |
| Molweight | 116.116 |
| Monoisotopic Mass | 116.047345 |
| Clogp | -0.0154 |
| Clogs | -0.779 |
| H Acceptors | 3 |
| Total Surface Area | 97.28 |
| Relative Psa | 0.37089 |
| Polar Surface Area | 43.37 |
| Druglikeness | -16.825 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.75 |
| Molecular Flexibility | 0.73937 |
| Molecular Complexity | 0.69315 |
| Fragments | 1 |
| Non H Atoms | 8 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bonds | 3 |
| Sp3 Atoms | 4 |
| Smiles | CC(CC(OC)=O)=O |
| InChIKey | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
| InChI | WRQNANDWMGAFTP-UHFFFAOYSA-N |
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1 - Methyl Aceto Acetate
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