About hex-4-yne-1,2,6-triol
hex-4-yne-1,2,6-triol (PubChem CID 85377335) has the molecular formula C6H10O3
and a molecular weight of 130.14 g/mol. Its IUPAC name is hex-4-yne-1,2,6-triol.
Molecular Properties
| Compound Name | hex-4-yne-1,2,6-triol |
|---|
| PubChem CID | 85377335 |
|---|
| Molecular Formula | C6H10O3 |
|---|
| Molecular Weight | 130.14 g/mol |
|---|
| Exact Mass | 130.06 |
|---|
| IUPAC Name | hex-4-yne-1,2,6-triol |
|---|
| SMILES | OCC#CCC(O)CO |
|---|
| InChI | InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h6-9H,3-5H2 |
|---|
| InChIKey | OKMPYZHMTKIVJD-UHFFFAOYSA-N |
|---|
| XLogP | -1.27 |
|---|
| TPSA | 60.69 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 9 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 130.14 |
| LogP ≤ 5 | -1.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of hex-4-yne-1,2,6-triol?
The IUPAC name of hex-4-yne-1,2,6-triol (CID 85377335) is hex-4-yne-1,2,6-triol.
What is the SMILES notation for hex-4-yne-1,2,6-triol?
The canonical SMILES for hex-4-yne-1,2,6-triol is OCC#CCC(O)CO.
What is the InChIKey of hex-4-yne-1,2,6-triol?
The InChIKey is OKMPYZHMTKIVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h6-9H,3-5H2.
What are the key properties of hex-4-yne-1,2,6-triol?
hex-4-yne-1,2,6-triol has a molecular weight of 130.14 g/mol, XLogP of -1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yne-1,2,6-triol is sourced from PubChem (CID 85377335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).