[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

C42H63O8P — CID 134731266

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (PubChem CID 134731266) has the molecular formula C42H63O8P and a molecular weight of 726.93 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• PubChem CID: 134731266
• Molecular Formula: C42H63O8P
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.43
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O
• InChI: InChI=1S/C42H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27,29,31,40H,3-4,9,15,19,22,26,28,30,32-39H2,1-2H3,(H2,45,46,47)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+,31-29+
• InChIKey: FXQGVMTUDYOPEM-LIISUCKBSA-N
• XLogP: 11.00
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	11.00
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (CID 134731266) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The InChIKey is FXQGVMTUDYOPEM-LIISUCKBSA-N. The full InChI is InChI=1S/C42H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27,29,31,40H,3-4,9,15,19,22,26,28,30,32-39H2,1-2H3,(H2,45,46,47)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+,31-29+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate has a molecular weight of 726.93 g/mol, XLogP of 11.00, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-phosphonooxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is sourced from PubChem (CID 134731266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).