About but-1-ene-1,2,3-triol
but-1-ene-1,2,3-triol (PubChem CID 59748512) has the molecular formula C4H8O3
and a molecular weight of 104.10 g/mol. Its IUPAC name is but-1-ene-1,2,3-triol.
Molecular Properties
| Compound Name | but-1-ene-1,2,3-triol |
|---|
| PubChem CID | 59748512 |
|---|
| Molecular Formula | C4H8O3 |
|---|
| Molecular Weight | 104.10 g/mol |
|---|
| Exact Mass | 104.05 |
|---|
| IUPAC Name | but-1-ene-1,2,3-triol |
|---|
| SMILES | CC(O)C(O)=CO |
|---|
| InChI | InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h2-3,5-7H,1H3 |
|---|
| InChIKey | PBOWIYLZAXQPEZ-UHFFFAOYSA-N |
|---|
| XLogP | 0.32 |
|---|
| TPSA | 60.69 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 104.10 |
| LogP ≤ 5 | 0.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of but-1-ene-1,2,3-triol?
The IUPAC name of but-1-ene-1,2,3-triol (CID 59748512) is but-1-ene-1,2,3-triol.
What is the SMILES notation for but-1-ene-1,2,3-triol?
The canonical SMILES for but-1-ene-1,2,3-triol is CC(O)C(O)=CO.
What is the InChIKey of but-1-ene-1,2,3-triol?
The InChIKey is PBOWIYLZAXQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h2-3,5-7H,1H3.
What are the key properties of but-1-ene-1,2,3-triol?
but-1-ene-1,2,3-triol has a molecular weight of 104.10 g/mol, XLogP of 0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1,2,3-triol is sourced from PubChem (CID 59748512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).