About 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59339952) has the molecular formula C46H82O3
and a molecular weight of 683.16 g/mol. Its IUPAC name is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane |
|---|
| PubChem CID | 59339952 |
|---|
| Molecular Formula | C46H82O3 |
|---|
| Molecular Weight | 683.16 g/mol |
|---|
| Exact Mass | 682.63 |
|---|
| IUPAC Name | 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane |
|---|
| SMILES | C(CCCCC(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CCC2OC2C1 |
|---|
| InChI | InChI=1S/C46H82O3/c1(7-13-19-25-38-28-31-41-44(34-38)47-41)4-10-16-22-37(23-17-11-5-2-8-14-20-26-39-29-32-42-45(35-39)48-42)24-18-12-6-3-9-15-21-27-40-30-33-43-46(36-40)49-43/h37-46H,1-36H2 |
|---|
| InChIKey | VQONEGOREYUOAF-UHFFFAOYSA-N |
|---|
| XLogP | 13.84 |
|---|
| TPSA | 37.59 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 30 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 683.16 |
| LogP ≤ 5 | 13.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|
Analyze 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane 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-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane (CID 59339952) is 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane is C(CCCCC(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CCC2OC2C1.
What is the InChIKey of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VQONEGOREYUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O3/c1(7-13-19-25-38-28-31-41-44(34-38)47-41)4-10-16-22-37(23-17-11-5-2-8-14-20-26-39-29-32-42-45(35-39)48-42)24-18-12-6-3-9-15-21-27-40-30-33-43-46(36-40)49-43/h37-46H,1-36H2.
What are the key properties of 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane?
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 683.16 g/mol, XLogP of 13.84, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59339952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).