About [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate
[(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate (PubChem CID 121232715) has the molecular formula C55H104O6
and a molecular weight of 861.43 g/mol. Its IUPAC name is [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate.
Molecular Properties
| Compound Name | [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate |
|---|
| PubChem CID | 121232715 |
|---|
| Molecular Formula | C55H104O6 |
|---|
| Molecular Weight | 861.43 g/mol |
|---|
| Exact Mass | 860.78 |
|---|
| IUPAC Name | [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate |
|---|
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
|---|
| InChI | InChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3/b20-19-/t52-/m0/s1 |
|---|
| InChIKey | FDNIIQJHYMECQD-PTHIQAHCSA-N |
|---|
| XLogP | 17.62 |
|---|
| TPSA | 78.90 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 49 |
|---|
| Heavy Atoms | 61 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 861.43 |
| LogP ≤ 5 | 17.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate 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 [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate (CID 121232715) is [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate?
The InChIKey is FDNIIQJHYMECQD-PTHIQAHCSA-N. The full InChI is InChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3/b20-19-/t52-/m0/s1.
What are the key properties of [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate?
[(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate has a molecular weight of 861.43 g/mol, XLogP of 17.62, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 121232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).