About bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen
bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen (PubChem CID 162017660) has the molecular formula C14H40
and a molecular weight of 208.47 g/mol. Its IUPAC name is bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen.
Molecular Properties
| Compound Name | bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen |
|---|
| PubChem CID | 162017660 |
|---|
| Molecular Formula | C14H40 |
|---|
| Molecular Weight | 208.47 g/mol |
|---|
| Exact Mass | 208.31 |
|---|
| IUPAC Name | bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen |
|---|
| SMILES | C.C.CC#CC.CC#CC.[CH2-]C#CC.[H+].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
|---|
| InChI | InChI=1S/2C4H6.C4H5.2CH4.7H2/c3*1-3-4-2;;;;;;;;;/h2*1-2H3;1H2,2H3;2*1H4;7*1H/q;;-1;;;;;;;;;/p+1 |
|---|
| InChIKey | YUICSLPXLBQHQK-UHFFFAOYSA-O |
|---|
| XLogP | 6.01 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 14 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 208.47 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen?
The IUPAC name of bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen (CID 162017660) is bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen.
What is the SMILES notation for bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen?
The canonical SMILES for bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen is C.C.CC#CC.CC#CC.[CH2-]C#CC.[H+].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen?
The InChIKey is YUICSLPXLBQHQK-UHFFFAOYSA-O. The full InChI is InChI=1S/2C4H6.C4H5.2CH4.7H2/c3*1-3-4-2;;;;;;;;;/h2*1-2H3;1H2,2H3;2*1H4;7*1H/q;;-1;;;;;;;;;/p+1.
What are the key properties of bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen?
bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen has a molecular weight of 208.47 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-yne);but-2-yne;hydron;methane;molecular hydrogen is sourced from PubChem (CID 162017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).