[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C41H69O8P — CID 134745878

About [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134745878) has the molecular formula C41H69O8P and a molecular weight of 720.97 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134745878
• Molecular Formula: C41H69O8P
• Molecular Weight: 720.97 g/mol
• Exact Mass: 720.47
• IUPAC Name: [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26-29,39H,3-10,12,14-16,20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b13-11+,19-17+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1
• InChIKey: LBDXTRFMEXJDQC-QMJQITRHSA-N
• XLogP: 11.51
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.97
LogP ≤ 5	11.51
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 [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134745878) is [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is LBDXTRFMEXJDQC-QMJQITRHSA-N. The full InChI is InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26-29,39H,3-10,12,14-16,20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b13-11+,19-17+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 720.97 g/mol, XLogP of 11.51, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134745878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).