Chemical Name - Methyl Propyl Ketone
Mol Weight - 86.1334
Smiles - CCCC(C)=O
InChI - XNLICIUVMPYHGG-UHFFFAOYSA-N
InChIKey - InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Mol Weight - 86.1334
Smiles - CCCC(C)=O
InChI - XNLICIUVMPYHGG-UHFFFAOYSA-N
InChIKey - InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
| Property Value | |
| Mol Name | Methyl Propyl Ketone |
| Molweight | 86.1334 |
| Monoisotopic Mass | 86.073165 |
| Clogp | 1.2874 |
| Clogs | -1.446 |
| H Acceptors | 1 |
| Total Surface Area | 83.29 |
| Relative Psa | 0.15656 |
| Polar Surface Area | 17.07 |
| Druglikeness | -5.3481 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.83333 |
| Molecular Flexibility | 0.63048 |
| Molecular Complexity | 0.69315 |
| Fragments | 1 |
| Non H Atoms | 6 |
| Non Ch Atoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bonds | 2 |
| Sp3 Atoms | 4 |
| Smiles | CCCC(C)=O |
| InChIKey | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 |
| InChI | XNLICIUVMPYHGG-UHFFFAOYSA-N |
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1 - Methyl Propyl Ketone
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2 - Methyl Propyl Ketone
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