[(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C50H83NO5 — CID 170015695

About [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 170015695) has the molecular formula C50H83NO5 and a molecular weight of 778.22 g/mol. Its IUPAC name is [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 170015695
• Molecular Formula: C50H83NO5
• Molecular Weight: 778.22 g/mol
• Exact Mass: 777.63
• IUPAC Name: [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN1CCCCC1CCO)CCCCCC
• InChI: InChI=1S/C50H83NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-40-50(54)56-48(38-31-8-6-4-2)39-32-28-25-22-21-24-27-30-36-46-55-49(53)41-44-51-43-35-34-37-47(51)42-45-52/h5,7,10-11,13-14,16-17,19-20,26,28-29,32,47-48,52H,3-4,6,8-9,12,15,18,21-25,27,30-31,33-46H2,1-2H3/b7-5-,11-10-,14-13-,17-16-,20-19-,29-26-,32-28-
• InChIKey: DSBPAIYZYJSQSW-ASHIEEMVSA-N
• XLogP: 13.19
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.22
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 170015695) is [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN1CCCCC1CCO)CCCCCC.

What is the InChIKey of [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DSBPAIYZYJSQSW-ASHIEEMVSA-N. The full InChI is InChI=1S/C50H83NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-40-50(54)56-48(38-31-8-6-4-2)39-32-28-25-22-21-24-27-30-36-46-55-49(53)41-44-51-43-35-34-37-47(51)42-45-52/h5,7,10-11,13-14,16-17,19-20,26,28-29,32,47-48,52H,3-4,6,8-9,12,15,18,21-25,27,30-31,33-46H2,1-2H3/b7-5-,11-10-,14-13-,17-16-,20-19-,29-26-,32-28-.

What are the key properties of [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 778.22 g/mol, XLogP of 13.19, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-18-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 170015695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).