[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate

C68H131O11P — CID 138157654

About [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate (PubChem CID 138157654) has the molecular formula C68H131O11P and a molecular weight of 1155.76 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate
• PubChem CID: 138157654
• Molecular Formula: C68H131O11P
• Molecular Weight: 1155.76 g/mol
• Exact Mass: 1154.94
• IUPAC Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131O11P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-66(70)75-61-65(79-68(72)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3/h25,28,64-65,69H,4-24,26-27,29-63H2,1-3H3,(H,73,74)/b28-25-
• InChIKey: FZTRSIYIBYQKCW-FVDSYPCUSA-N
• XLogP: 21.16
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 66
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.76
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate (CID 138157654) is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate?

The InChIKey is FZTRSIYIBYQKCW-FVDSYPCUSA-N. The full InChI is InChI=1S/C68H131O11P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-66(70)75-61-65(79-68(72)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3/h25,28,64-65,69H,4-24,26-27,29-63H2,1-3H3,(H,73,74)/b28-25-.

What are the key properties of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate?

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate has a molecular weight of 1155.76 g/mol, XLogP of 21.16, 66 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 138157654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).