About butan-2-one;oxolane;toluene
butan-2-one;oxolane;toluene (PubChem CID 172857535) has the molecular formula C15H24O2
and a molecular weight of 236.36 g/mol. Its IUPAC name is butan-2-one;oxolane;toluene.
Molecular Properties
| Compound Name | butan-2-one;oxolane;toluene |
|---|
| PubChem CID | 172857535 |
|---|
| Molecular Formula | C15H24O2 |
|---|
| Molecular Weight | 236.36 g/mol |
|---|
| Exact Mass | 236.18 |
|---|
| IUPAC Name | butan-2-one;oxolane;toluene |
|---|
| SMILES | C1CCOC1.CCC(C)=O.Cc1ccccc1 |
|---|
| InChI | InChI=1S/C7H8.2C4H8O/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-3-4(2)5/h2-6H,1H3;1-4H2;3H2,1-2H3 |
|---|
| InChIKey | YXKSQOWMYFLWTH-UHFFFAOYSA-N |
|---|
| XLogP | 3.78 |
|---|
| TPSA | 26.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 17 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 236.36 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of butan-2-one;oxolane;toluene?
The IUPAC name of butan-2-one;oxolane;toluene (CID 172857535) is butan-2-one;oxolane;toluene.
What is the SMILES notation for butan-2-one;oxolane;toluene?
The canonical SMILES for butan-2-one;oxolane;toluene is C1CCOC1.CCC(C)=O.Cc1ccccc1.
What is the InChIKey of butan-2-one;oxolane;toluene?
The InChIKey is YXKSQOWMYFLWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2C4H8O/c1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-3-4(2)5/h2-6H,1H3;1-4H2;3H2,1-2H3.
What are the key properties of butan-2-one;oxolane;toluene?
butan-2-one;oxolane;toluene has a molecular weight of 236.36 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;oxolane;toluene is sourced from PubChem (CID 172857535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).