[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate

C49H87O8P — CID 134754301

About [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate

[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate (PubChem CID 134754301) has the molecular formula C49H87O8P and a molecular weight of 835.20 g/mol. Its IUPAC name is [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134754301
• Molecular Formula: C49H87O8P
• Molecular Weight: 835.20 g/mol
• Exact Mass: 834.61
• IUPAC Name: [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,32,34,47H,3-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3,(H2,52,53,54)/b14-12+,19-17+,20-18+,28-25+,34-32+/t47-/m1/s1
• InChIKey: NZUUCWHYGUBSIS-VMNYDGRMSA-N
• XLogP: 14.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.20
LogP ≤ 5	14.85
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-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate (CID 134754301) is [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The InChIKey is NZUUCWHYGUBSIS-VMNYDGRMSA-N. The full InChI is InChI=1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,32,34,47H,3-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3,(H2,52,53,54)/b14-12+,19-17+,20-18+,28-25+,34-32+/t47-/m1/s1.

What are the key properties of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate has a molecular weight of 835.20 g/mol, XLogP of 14.85, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134754301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).