About [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 21183256) has the molecular formula C39H44O10
and a molecular weight of 672.77 g/mol. Its IUPAC name is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
Molecular Properties
| Compound Name | [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate |
|---|
| PubChem CID | 21183256 |
|---|
| Molecular Formula | C39H44O10 |
|---|
| Molecular Weight | 672.77 g/mol |
|---|
| Exact Mass | 672.29 |
|---|
| IUPAC Name | [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate |
|---|
| SMILES | C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1 |
|---|
| InChI | InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3 |
|---|
| InChIKey | FQCKIWWAEIOPSD-UHFFFAOYSA-N |
|---|
| XLogP | 7.77 |
|---|
| TPSA | 123.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 22 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 672.77 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate 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 [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 21183256) is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is FQCKIWWAEIOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3.
What are the key properties of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 672.77 g/mol, XLogP of 7.77, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 21183256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).