About 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate
2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate (PubChem CID 122578814) has the molecular formula C25H32O11
and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate.
Molecular Properties
| Compound Name | 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate |
|---|
| PubChem CID | 122578814 |
|---|
| Molecular Formula | C25H32O11 |
|---|
| Molecular Weight | 508.52 g/mol |
|---|
| Exact Mass | 508.19 |
|---|
| IUPAC Name | 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate |
|---|
| SMILES | C=C(C)C(=O)CCC(COC(=O)C(=C)C)OC(=O)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C |
|---|
| InChI | InChI=1S/C25H32O11/c1-14(2)20(26)10-9-18(11-32-21(27)15(3)4)35-24(30)25(31)36-19(12-33-22(28)16(5)6)13-34-23(29)17(7)8/h18-19H,1,3,5,7,9-13H2,2,4,6,8H3 |
|---|
| InChIKey | JPBVVHKAXBLTNB-UHFFFAOYSA-N |
|---|
| XLogP | 2.09 |
|---|
| TPSA | 148.57 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 508.52 |
| LogP ≤ 5 | 2.09 |
| 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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate 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 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate?
The IUPAC name of 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate (CID 122578814) is 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate.
What is the SMILES notation for 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate?
The canonical SMILES for 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate is C=C(C)C(=O)CCC(COC(=O)C(=C)C)OC(=O)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate?
The InChIKey is JPBVVHKAXBLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O11/c1-14(2)20(26)10-9-18(11-32-21(27)15(3)4)35-24(30)25(31)36-19(12-33-22(28)16(5)6)13-34-23(29)17(7)8/h18-19H,1,3,5,7,9-13H2,2,4,6,8H3.
What are the key properties of 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate?
2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate has a molecular weight of 508.52 g/mol, XLogP of 2.09, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate is sourced from PubChem (CID 122578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).