[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate

C50H85O8P — CID 138297226

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 138297226) has the molecular formula C50H85O8P and a molecular weight of 845.20 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 138297226
• Molecular Formula: C50H85O8P
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.60
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C50H85O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55-3)58-50(52)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21-22,24,26,29,33,35,39,41,48H,4-6,8,10-12,14,16-18,20,23,25,27-28,30-32,34,36-38,40,42-47H2,1-3H3,(H,53,54)/b9-7-,15-13-,21-19-,24-22-,29-26-,35-33-,41-39-
• InChIKey: XKOZLIBUYTVGSB-UCHOHJJHSA-N
• XLogP: 15.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate (CID 138297226) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is XKOZLIBUYTVGSB-UCHOHJJHSA-N. The full InChI is InChI=1S/C50H85O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-44-49(51)56-46-48(47-57-59(53,54)55-3)58-50(52)45-43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21-22,24,26,29,33,35,39,41,48H,4-6,8,10-12,14,16-18,20,23,25,27-28,30-32,34,36-38,40,42-47H2,1-3H3,(H,53,54)/b9-7-,15-13-,21-19-,24-22-,29-26-,35-33-,41-39-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 845.20 g/mol, XLogP of 15.06, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138297226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).