About 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate
16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 71587394) has the molecular formula C72H136O4
and a molecular weight of 1065.88 g/mol. Its IUPAC name is 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate.
Molecular Properties
| Compound Name | 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate |
|---|
| PubChem CID | 71587394 |
|---|
| Molecular Formula | C72H136O4 |
|---|
| Molecular Weight | 1065.88 g/mol |
|---|
| Exact Mass | 1065.04 |
|---|
| IUPAC Name | 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate |
|---|
| SMILES | CCCCCCC1C=CC(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC |
|---|
| InChI | InChI=1S/C72H136O4/c1-7-9-11-45-55-67-61-62-68(56-46-37-34-40-50-60-72(74)76-64-52-42-33-26-22-18-14-16-20-24-29-36-44-54-66(5)6)70(69(67)57-47-12-10-8-2)58-48-38-30-27-31-39-49-59-71(73)75-63-51-41-32-25-21-17-13-15-19-23-28-35-43-53-65(3)4/h48,58,61-62,65-70H,7-47,49-57,59-60,63-64H2,1-6H3 |
|---|
| InChIKey | VRACDWUCKIDHCO-UHFFFAOYSA-N |
|---|
| XLogP | 24.30 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 59 |
|---|
| Heavy Atoms | 76 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1065.88 |
| LogP ≤ 5 | 24.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate 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 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?
The IUPAC name of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate (CID 71587394) is 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?
The canonical SMILES for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate is CCCCCCC1C=CC(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.
What is the InChIKey of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?
The InChIKey is VRACDWUCKIDHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136O4/c1-7-9-11-45-55-67-61-62-68(56-46-37-34-40-50-60-72(74)76-64-52-42-33-26-22-18-14-16-20-24-29-36-44-54-66(5)6)70(69(67)57-47-12-10-8-2)58-48-38-30-27-31-39-49-59-71(73)75-63-51-41-32-25-21-17-13-15-19-23-28-35-43-53-65(3)4/h48,58,61-62,65-70H,7-47,49-57,59-60,63-64H2,1-6H3.
What are the key properties of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?
16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 1065.88 g/mol, XLogP of 24.30, 59 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 71587394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).