Chemical Name - Acetyl Acetone
Mol Weight - 100.117
Smiles - CC(CC(C)=O)=O
Mol Weight - 100.117
Smiles - CC(CC(C)=O)=O
| Property Value | |
| Mol Name | Acetyl Acetone |
| Molweight | 100.117 |
| Monoisotopic Mass | 100.05243 |
| Clogp | 0.2344 |
| Clogs | -1.098 |
| H Acceptors | 2 |
| Total Surface Area | 87.28 |
| Relative Psa | 0.29881 |
| Polar Surface Area | 34.14 |
| Druglikeness | -7.8599 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.71429 |
| Molecular Flexibility | 0.72711 |
| Molecular Complexity | 0.59725 |
| Fragments | 1 |
| Non H Atoms | 7 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 2 |
| Sp3 Atoms | 3 |
| Symmetric Atoms | 3 |
| Smiles | CC(CC(C)=O)=O |
| InChIKey | InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 |
| InChI | YRKCREAYFQTBPV-UHFFFAOYSA-N |
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