[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

C40H73O8P — CID 134719248

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134719248) has the molecular formula C40H73O8P and a molecular weight of 712.99 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134719248
• Molecular Formula: C40H73O8P
• Molecular Weight: 712.99 g/mol
• Exact Mass: 712.50
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,38H,3-10,12,14-16,18,20,22,24-37H2,1-2H3,(H2,43,44,45)/b13-11+,19-17+,23-21+/t38-/m1/s1
• InChIKey: ARGUAEUZDJUJOK-HMONMJDDSA-N
• XLogP: 11.79
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.99
LogP ≤ 5	11.79
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-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134719248) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is ARGUAEUZDJUJOK-HMONMJDDSA-N. The full InChI is InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,38H,3-10,12,14-16,18,20,22,24-37H2,1-2H3,(H2,43,44,45)/b13-11+,19-17+,23-21+/t38-/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 712.99 g/mol, XLogP of 11.79, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134719248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).