[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate

C64H121O11P — CID 138286555

About [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (PubChem CID 138286555) has the molecular formula C64H121O11P and a molecular weight of 1097.63 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• PubChem CID: 138286555
• Molecular Formula: C64H121O11P
• Molecular Weight: 1097.63 g/mol
• Exact Mass: 1096.86
• IUPAC Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H121O11P/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-62(66)71-57-61(75-64(68)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-38-21-18-15-12-9-6-3/h15,18,24,26,60-61,65H,4-14,16-17,19-23,25,27-59H2,1-3H3,(H,69,70)/b18-15-,26-24-
• InChIKey: WDCCHEYURCIICP-BZHXYTFCSA-N
• XLogP: 19.38
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.63
LogP ≤ 5	19.38
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-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate (CID 138286555) is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate is CCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

The InChIKey is WDCCHEYURCIICP-BZHXYTFCSA-N. The full InChI is InChI=1S/C64H121O11P/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-62(66)71-57-61(75-64(68)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-38-21-18-15-12-9-6-3/h15,18,24,26,60-61,65H,4-14,16-17,19-23,25,27-59H2,1-3H3,(H,69,70)/b18-15-,26-24-.

What are the key properties of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate?

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate has a molecular weight of 1097.63 g/mol, XLogP of 19.38, 61 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-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 138286555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).