[(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C43H73O8P — CID 134768993

About [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134768993) has the molecular formula C43H73O8P and a molecular weight of 749.02 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 134768993
• Molecular Formula: C43H73O8P
• Molecular Weight: 749.02 g/mol
• Exact Mass: 748.50
• IUPAC Name: [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C43H73O8P/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/h5,7,11,13,17,19,21-22,25,27,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,19-17+,22-21+,27-25+,34-32+/t41-/m1/s1
• InChIKey: TWJGDPLKHIIOIW-YYYPHFRFSA-N
• XLogP: 12.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.02
LogP ≤ 5	12.29
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-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134768993) is [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is TWJGDPLKHIIOIW-YYYPHFRFSA-N. The full InChI is InChI=1S/C43H73O8P/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/h5,7,11,13,17,19,21-22,25,27,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,19-17+,22-21+,27-25+,34-32+/t41-/m1/s1.

What are the key properties of [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 749.02 g/mol, XLogP of 12.29, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134768993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).