[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate

C57H111NO5 — CID 138257224

About [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate

[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate (PubChem CID 138257224) has the molecular formula C57H111NO5 and a molecular weight of 890.52 g/mol. Its IUPAC name is [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate.

Molecular Properties

• Compound Name: [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate
• PubChem CID: 138257224
• Molecular Formula: C57H111NO5
• Molecular Weight: 890.52 g/mol
• Exact Mass: 889.85
• IUPAC Name: [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate
• SMILES: CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-27-31-35-39-43-47-51-57(62)63-52-48-44-40-36-32-28-24-26-30-34-38-42-46-50-56(61)58-54(53-59)55(60)49-45-41-37-33-29-25-18-16-14-12-10-8-6-4-2/h45,49,54-55,59-60H,3-44,46-48,50-53H2,1-2H3,(H,58,61)/b49-45+
• InChIKey: RWYBFVJDZKIWKH-ITDLOOOYSA-N
• XLogP: 17.30
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.52
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate?

The IUPAC name of [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate (CID 138257224) is [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate.

What is the SMILES notation for [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate?

The canonical SMILES for [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate is CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate?

The InChIKey is RWYBFVJDZKIWKH-ITDLOOOYSA-N. The full InChI is InChI=1S/C57H111NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-27-31-35-39-43-47-51-57(62)63-52-48-44-40-36-32-28-24-26-30-34-38-42-46-50-56(61)58-54(53-59)55(60)49-45-41-37-33-29-25-18-16-14-12-10-8-6-4-2/h45,49,54-55,59-60H,3-44,46-48,50-53H2,1-2H3,(H,58,61)/b49-45+.

What are the key properties of [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate?

[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate has a molecular weight of 890.52 g/mol, XLogP of 17.30, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate is sourced from PubChem (CID 138257224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).