[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C43H71O8P — CID 134778116

About [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134778116) has the molecular formula C43H71O8P and a molecular weight of 747.01 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134778116
• Molecular Formula: C43H71O8P
• Molecular Weight: 747.01 g/mol
• Exact Mass: 746.49
• IUPAC Name: [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27-28,30-31,33,41H,3-10,12,14-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/b13-11+,19-17+,22-21+,23-18+,27-25+,30-28+,33-31+/t41-/m1/s1
• InChIKey: XDKWEMXQYWCALN-JZPMUTMISA-N
• XLogP: 12.07
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.01
LogP ≤ 5	12.07
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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134778116) is [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is XDKWEMXQYWCALN-JZPMUTMISA-N. The full InChI is InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27-28,30-31,33,41H,3-10,12,14-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/b13-11+,19-17+,22-21+,23-18+,27-25+,30-28+,33-31+/t41-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 747.01 g/mol, XLogP of 12.07, 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)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134778116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).