About butane;oxaldehyde
butane;oxaldehyde (PubChem CID 87585246) has the molecular formula C6H12O2
and a molecular weight of 116.16 g/mol. Its IUPAC name is butane;oxaldehyde.
Molecular Properties
| Compound Name | butane;oxaldehyde |
|---|
| PubChem CID | 87585246 |
|---|
| Molecular Formula | C6H12O2 |
|---|
| Molecular Weight | 116.16 g/mol |
|---|
| Exact Mass | 116.08 |
|---|
| IUPAC Name | butane;oxaldehyde |
|---|
| SMILES | CCCC.O=CC=O |
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| InChI | InChI=1S/C4H10.C2H2O2/c1-3-4-2;3-1-2-4/h3-4H2,1-2H3;1-2H |
|---|
| InChIKey | FLBHVZUTDINCJP-UHFFFAOYSA-N |
|---|
| XLogP | 1.19 |
|---|
| TPSA | 34.14 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 116.16 |
| LogP ≤ 5 | 1.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of butane;oxaldehyde?
The IUPAC name of butane;oxaldehyde (CID 87585246) is butane;oxaldehyde.
What is the SMILES notation for butane;oxaldehyde?
The canonical SMILES for butane;oxaldehyde is CCCC.O=CC=O.
What is the InChIKey of butane;oxaldehyde?
The InChIKey is FLBHVZUTDINCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2H2O2/c1-3-4-2;3-1-2-4/h3-4H2,1-2H3;1-2H.
What are the key properties of butane;oxaldehyde?
butane;oxaldehyde has a molecular weight of 116.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;oxaldehyde is sourced from PubChem (CID 87585246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).