[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C45H79O8P — CID 134735184

About [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134735184) has the molecular formula C45H79O8P and a molecular weight of 779.09 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134735184
• Molecular Formula: C45H79O8P
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.55
• IUPAC Name: [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h10,12,19-20,22-23,26-27,31,33,43H,3-9,11,13-18,21,24-25,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b12-10+,20-19+,23-22+,27-26+,33-31+/t43-/m1/s1
• InChIKey: HHNTUFJNYBBFHH-PUPKVRBWSA-N
• XLogP: 13.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	13.29
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-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134735184) is [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is HHNTUFJNYBBFHH-PUPKVRBWSA-N. The full InChI is InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h10,12,19-20,22-23,26-27,31,33,43H,3-9,11,13-18,21,24-25,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b12-10+,20-19+,23-22+,27-26+,33-31+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 779.09 g/mol, XLogP of 13.29, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134735184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).