Chemical Name - Isobutyraldehyd
Mol Weight - 72.1065
Smiles - CC(C)C=O
InChI - AMIMRNSIRUDHCM-UHFFFAOYSA-N
InChIKey - InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Mol Weight - 72.1065
Smiles - CC(C)C=O
InChI - AMIMRNSIRUDHCM-UHFFFAOYSA-N
InChIKey - InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
| Property Value | |
| Mol Name | Isobutyraldehyd |
| Molweight | 72.1065 |
| Monoisotopic Mass | 72.057515 |
| Clogp | 0.5109 |
| Clogs | -1.122 |
| H Acceptors | 1 |
| Total Surface Area | 70.06 |
| Relative Psa | 0.18613 |
| Polar Surface Area | 17.07 |
| Druglikeness | -5.9941 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Shape Index | 0.8 |
| Molecular Flexibility | 0.62977 |
| Molecular Complexity | 0.54931 |
| Fragments | 1 |
| Non H Atoms | 5 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 1 |
| Sp3 Atoms | 3 |
| Symmetric Atoms | 1 |
| Smiles | CC(C)C=O |
| InChIKey | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 |
| InChI | AMIMRNSIRUDHCM-UHFFFAOYSA-N |
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1 - Isobutyraldehyd
2 - Isobutyraldehyd
1 - Isobutyraldehyd
2 - Isobutyraldehyd
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