[1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C46H81O8P — CID 138187029

About [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138187029) has the molecular formula C46H81O8P and a molecular weight of 793.12 g/mol. Its IUPAC name is [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138187029
• Molecular Formula: C46H81O8P
• Molecular Weight: 793.12 g/mol
• Exact Mass: 792.57
• IUPAC Name: [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C46H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,44H,3-4,6,8-10,12,14-16,18,21,24,26-43H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,19-17-,22-20-,25-23-
• InChIKey: JNDONEHSTPQCBQ-UCBGEFNCSA-N
• XLogP: 13.68
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.12
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138187029) is [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is JNDONEHSTPQCBQ-UCBGEFNCSA-N. The full InChI is InChI=1S/C46H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,44H,3-4,6,8-10,12,14-16,18,21,24,26-43H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,19-17-,22-20-,25-23-.

What are the key properties of [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 793.12 g/mol, XLogP of 13.68, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-henicos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138187029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).