About [(Z)-but-2-enyl] methyl carbonate
[(Z)-but-2-enyl] methyl carbonate (PubChem CID 101449659) has the molecular formula C6H10O3
and a molecular weight of 130.14 g/mol. Its IUPAC name is [(Z)-but-2-enyl] methyl carbonate.
Molecular Properties
| Compound Name | [(Z)-but-2-enyl] methyl carbonate |
|---|
| PubChem CID | 101449659 |
|---|
| Molecular Formula | C6H10O3 |
|---|
| Molecular Weight | 130.14 g/mol |
|---|
| Exact Mass | 130.06 |
|---|
| IUPAC Name | [(Z)-but-2-enyl] methyl carbonate |
|---|
| SMILES | C/C=C\COC(=O)OC |
|---|
| InChI | InChI=1S/C6H10O3/c1-3-4-5-9-6(7)8-2/h3-4H,5H2,1-2H3/b4-3- |
|---|
| InChIKey | NFYGBYGXNPTYBT-ARJAWSKDSA-N |
|---|
| XLogP | 1.35 |
|---|
| TPSA | 35.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 9 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 130.14 |
| LogP ≤ 5 | 1.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 [(Z)-but-2-enyl] methyl carbonate?
The IUPAC name of [(Z)-but-2-enyl] methyl carbonate (CID 101449659) is [(Z)-but-2-enyl] methyl carbonate.
What is the SMILES notation for [(Z)-but-2-enyl] methyl carbonate?
The canonical SMILES for [(Z)-but-2-enyl] methyl carbonate is C/C=C\COC(=O)OC.
What is the InChIKey of [(Z)-but-2-enyl] methyl carbonate?
The InChIKey is NFYGBYGXNPTYBT-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-4-5-9-6(7)8-2/h3-4H,5H2,1-2H3/b4-3-.
What are the key properties of [(Z)-but-2-enyl] methyl carbonate?
[(Z)-but-2-enyl] methyl carbonate has a molecular weight of 130.14 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] methyl carbonate is sourced from PubChem (CID 101449659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).