About [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
[(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 148605418) has the molecular formula C20H28O12
and a molecular weight of 460.43 g/mol. Its IUPAC name is [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
Molecular Properties
| Compound Name | [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate |
|---|
| PubChem CID | 148605418 |
|---|
| Molecular Formula | C20H28O12 |
|---|
| Molecular Weight | 460.43 g/mol |
|---|
| Exact Mass | 460.16 |
|---|
| IUPAC Name | [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate |
|---|
| SMILES | COCCOCCOC(=O)C1(C/C=C\COC(=O)C2(C)COC(=O)OC2)COC(=O)OC1 |
|---|
| InChI | InChI=1S/C20H28O12/c1-19(11-29-17(23)30-12-19)15(21)27-6-4-3-5-20(13-31-18(24)32-14-20)16(22)28-10-9-26-8-7-25-2/h3-4H,5-14H2,1-2H3/b4-3- |
|---|
| InChIKey | NDHPFWWWCLCEGS-ARJAWSKDSA-N |
|---|
| XLogP | 1.01 |
|---|
| TPSA | 142.12 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 460.43 |
| LogP ≤ 5 | 1.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 148605418) is [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is COCCOCCOC(=O)C1(C/C=C\COC(=O)C2(C)COC(=O)OC2)COC(=O)OC1.
What is the InChIKey of [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is NDHPFWWWCLCEGS-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H28O12/c1-19(11-29-17(23)30-12-19)15(21)27-6-4-3-5-20(13-31-18(24)32-14-20)16(22)28-10-9-26-8-7-25-2/h3-4H,5-14H2,1-2H3/b4-3-.
What are the key properties of [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
[(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 460.43 g/mol, XLogP of 1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 148605418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).