About 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate
4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate (PubChem CID 58019605) has the molecular formula C43H64O11
and a molecular weight of 756.97 g/mol. Its IUPAC name is 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate.
Molecular Properties
| Compound Name | 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate |
|---|
| PubChem CID | 58019605 |
|---|
| Molecular Formula | C43H64O11 |
|---|
| Molecular Weight | 756.97 g/mol |
|---|
| Exact Mass | 756.44 |
|---|
| IUPAC Name | 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate |
|---|
| SMILES | CCOc1ccc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C)cc2)c(C(=O)OCCCCCCOC2CCCCO2)c1 |
|---|
| InChI | InChI=1S/C43H64O11/c1-3-47-37-23-24-39(38(34-37)43(46)54-33-16-9-8-15-31-52-42-18-10-17-32-53-42)49-28-12-5-7-14-30-51-41(45)26-25-40(44)50-29-13-6-4-11-27-48-36-21-19-35(2)20-22-36/h19-24,34,42H,3-18,25-33H2,1-2H3 |
|---|
| InChIKey | PXUYUHYQFOQIJL-UHFFFAOYSA-N |
|---|
| XLogP | 9.10 |
|---|
| TPSA | 125.05 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 30 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 756.97 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate 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 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?
The IUPAC name of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate (CID 58019605) is 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate.
What is the SMILES notation for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?
The canonical SMILES for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate is CCOc1ccc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C)cc2)c(C(=O)OCCCCCCOC2CCCCO2)c1.
What is the InChIKey of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?
The InChIKey is PXUYUHYQFOQIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O11/c1-3-47-37-23-24-39(38(34-37)43(46)54-33-16-9-8-15-31-52-42-18-10-17-32-53-42)49-28-12-5-7-14-30-51-41(45)26-25-40(44)50-29-13-6-4-11-27-48-36-21-19-35(2)20-22-36/h19-24,34,42H,3-18,25-33H2,1-2H3.
What are the key properties of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?
4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate has a molecular weight of 756.97 g/mol, XLogP of 9.10, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate is sourced from PubChem (CID 58019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).