[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate

C41H71O8P — CID 134756633

About [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134756633) has the molecular formula C41H71O8P and a molecular weight of 722.99 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134756633
• Molecular Formula: C41H71O8P
• Molecular Weight: 722.99 g/mol
• Exact Mass: 722.49
• IUPAC Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H71O8P/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/h12,14,18,21-23,26-29,39H,3-11,13,15-17,19-20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b14-12+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1
• InChIKey: OVTKXRJFBMPLJU-XQBYNSAESA-N
• XLogP: 11.73
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.99
LogP ≤ 5	11.73
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,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134756633) is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is OVTKXRJFBMPLJU-XQBYNSAESA-N. The full InChI is InChI=1S/C41H71O8P/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/h12,14,18,21-23,26-29,39H,3-11,13,15-17,19-20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b14-12+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 722.99 g/mol, XLogP of 11.73, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134756633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).