[2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate

C58H109O11P — CID 138136999

About [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate

[2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 138136999) has the molecular formula C58H109O11P and a molecular weight of 1013.47 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 138136999
• Molecular Formula: C58H109O11P
• Molecular Weight: 1013.47 g/mol
• Exact Mass: 1012.77
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H109O11P/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-35-38-41-44-47-56(60)65-51-55(69-58(62)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-32-21-18-15-12-9-6-3/h15,18,24-25,54-55,59H,4-14,16-17,19-23,26-53H2,1-3H3,(H,63,64)/b18-15-,25-24-
• InChIKey: CNXGVNFWNQLGDA-YBKVHSQXSA-N
• XLogP: 17.04
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.47
LogP ≤ 5	17.04
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 [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate (CID 138136999) is [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate is CCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is CNXGVNFWNQLGDA-YBKVHSQXSA-N. The full InChI is InChI=1S/C58H109O11P/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-35-38-41-44-47-56(60)65-51-55(69-58(62)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-32-21-18-15-12-9-6-3/h15,18,24-25,54-55,59H,4-14,16-17,19-23,26-53H2,1-3H3,(H,63,64)/b18-15-,25-24-.

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate?

[2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 1013.47 g/mol, XLogP of 17.04, 55 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 138136999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).