[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate

C48H95O9P — CID 165332988

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 165332988) has the molecular formula C48H95O9P and a molecular weight of 847.25 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 165332988
• Molecular Formula: C48H95O9P
• Molecular Weight: 847.25 g/mol
• Exact Mass: 846.67
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,46-47,49-50H,3-19,21,23-45H2,1-2H3,(H,52,53)/b22-20-
• InChIKey: ZBCWBDODAYPWHC-XDOYNYLZSA-N
• XLogP: 14.04
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.25
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate (CID 165332988) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is ZBCWBDODAYPWHC-XDOYNYLZSA-N. The full InChI is InChI=1S/C48H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,46-47,49-50H,3-19,21,23-45H2,1-2H3,(H,52,53)/b22-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 847.25 g/mol, XLogP of 14.04, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosoxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 165332988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).