[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate

C48H91O8P — CID 138220791

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate (PubChem CID 138220791) has the molecular formula C48H91O8P and a molecular weight of 827.22 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• PubChem CID: 138220791
• Molecular Formula: C48H91O8P
• Molecular Weight: 827.22 g/mol
• Exact Mass: 826.65
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C48H91O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)53-3)44-54-47(49)42-40-38-36-34-32-30-28-19-17-15-13-11-9-7-5-2/h19,21-22,28,46H,4-18,20,23-27,29-45H2,1-3H3,(H,51,52)/b22-21-,28-19-
• InChIKey: NOAJYLBBSMJEGF-WXYDISMPSA-N
• XLogP: 15.40
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.22
LogP ≤ 5	15.40
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 [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate (CID 138220791) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The InChIKey is NOAJYLBBSMJEGF-WXYDISMPSA-N. The full InChI is InChI=1S/C48H91O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)53-3)44-54-47(49)42-40-38-36-34-32-30-28-19-17-15-13-11-9-7-5-2/h19,21-22,28,46H,4-18,20,23-27,29-45H2,1-3H3,(H,51,52)/b22-21-,28-19-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate has a molecular weight of 827.22 g/mol, XLogP of 15.40, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138220791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).