[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C43H69O8P — CID 134747187

About [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134747187) has the molecular formula C43H69O8P and a molecular weight of 744.99 g/mol. Its IUPAC name is [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134747187
• Molecular Formula: C43H69O8P
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.47
• IUPAC Name: [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,34-32+/t41-/m1/s1
• InChIKey: LMRGXWKSGCXJBV-FCIUMHKVSA-N
• XLogP: 11.84
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	11.84
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)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134747187) is [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is LMRGXWKSGCXJBV-FCIUMHKVSA-N. The full InChI is InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5+,13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,34-32+/t41-/m1/s1.

What are the key properties of [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 744.99 g/mol, XLogP of 11.84, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134747187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).