[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate

C47H87O8P — CID 138275587

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate (PubChem CID 138275587) has the molecular formula C47H87O8P and a molecular weight of 811.18 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate
• PubChem CID: 138275587
• Molecular Formula: C47H87O8P
• Molecular Weight: 811.18 g/mol
• Exact Mass: 810.61
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,45H,3-11,13,15-17,19,21-23,25,27-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-,26-24-
• InChIKey: UVGFWZYVVLRXFE-CUCNVNPDSA-N
• XLogP: 14.52
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.18
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate (CID 138275587) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate?

The InChIKey is UVGFWZYVVLRXFE-CUCNVNPDSA-N. The full InChI is InChI=1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,45H,3-11,13,15-17,19,21-23,25,27-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-,26-24-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate has a molecular weight of 811.18 g/mol, XLogP of 14.52, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-phosphonooxypropyl] docosanoate is sourced from PubChem (CID 138275587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).