[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate

C42H67O8P — CID 134719804

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate (PubChem CID 134719804) has the molecular formula C42H67O8P and a molecular weight of 730.96 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate
• PubChem CID: 134719804
• Molecular Formula: C42H67O8P
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.46
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C42H67O8P/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/h5,7,11,13,17-18,20-21,23-25,27-28,30-31,33,40H,3-4,6,8-10,12,14-16,19,22,26,29,32,34-39H2,1-2H3,(H2,45,46,47)/b7-5+,13-11+,18-17+,21-20+,25-23+,27-24+,30-28+,33-31+
• InChIKey: AWRKUZBNUGXCFH-LMIFNSFJSA-N
• XLogP: 11.45
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	11.45
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate (CID 134719804) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

The InChIKey is AWRKUZBNUGXCFH-LMIFNSFJSA-N. The full InChI is InChI=1S/C42H67O8P/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/h5,7,11,13,17-18,20-21,23-25,27-28,30-31,33,40H,3-4,6,8-10,12,14-16,19,22,26,29,32,34-39H2,1-2H3,(H2,45,46,47)/b7-5+,13-11+,18-17+,21-20+,25-23+,27-24+,30-28+,33-31+.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate has a molecular weight of 730.96 g/mol, XLogP of 11.45, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate is sourced from PubChem (CID 134719804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).