About cyclobut-3-ene-1,2-diol
cyclobut-3-ene-1,2-diol (PubChem CID 12513563) has the molecular formula C4H6O2
and a molecular weight of 86.09 g/mol. Its IUPAC name is cyclobut-3-ene-1,2-diol.
Molecular Properties
| Compound Name | cyclobut-3-ene-1,2-diol |
|---|
| PubChem CID | 12513563 |
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| Molecular Formula | C4H6O2 |
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| Molecular Weight | 86.09 g/mol |
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| Exact Mass | 86.04 |
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| IUPAC Name | cyclobut-3-ene-1,2-diol |
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| SMILES | OC1C=CC1O |
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| InChI | InChI=1S/C4H6O2/c5-3-1-2-4(3)6/h1-6H |
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| InChIKey | QCHAHMKQNICNLC-UHFFFAOYSA-N |
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| XLogP | -0.72 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 6 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 86.09 |
| LogP ≤ 5 | -0.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclobut-3-ene-1,2-diol?
The IUPAC name of cyclobut-3-ene-1,2-diol (CID 12513563) is cyclobut-3-ene-1,2-diol.
What is the SMILES notation for cyclobut-3-ene-1,2-diol?
The canonical SMILES for cyclobut-3-ene-1,2-diol is OC1C=CC1O.
What is the InChIKey of cyclobut-3-ene-1,2-diol?
The InChIKey is QCHAHMKQNICNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c5-3-1-2-4(3)6/h1-6H.
What are the key properties of cyclobut-3-ene-1,2-diol?
cyclobut-3-ene-1,2-diol has a molecular weight of 86.09 g/mol, XLogP of -0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobut-3-ene-1,2-diol is sourced from PubChem (CID 12513563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).