[(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

C46H85O8P — CID 134732816

About [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

[(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (PubChem CID 134732816) has the molecular formula C46H85O8P and a molecular weight of 797.15 g/mol. Its IUPAC name is [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
• PubChem CID: 134732816
• Molecular Formula: C46H85O8P
• Molecular Weight: 797.15 g/mol
• Exact Mass: 796.60
• IUPAC Name: [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14,18,26,30,32,44H,3-11,13,15-17,19-25,27-29,31,33-43H2,1-2H3,(H2,49,50,51)/b14-12+,26-18+,32-30+/t44-/m1/s1
• InChIKey: GLMOZIOHSNIAQE-GGIJAHIVSA-N
• XLogP: 14.13
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.15
LogP ≤ 5	14.13
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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (CID 134732816) is [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The InChIKey is GLMOZIOHSNIAQE-GGIJAHIVSA-N. The full InChI is InChI=1S/C46H85O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14,18,26,30,32,44H,3-11,13,15-17,19-25,27-29,31,33-43H2,1-2H3,(H2,49,50,51)/b14-12+,26-18+,32-30+/t44-/m1/s1.

What are the key properties of [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

[(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate has a molecular weight of 797.15 g/mol, XLogP of 14.13, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134732816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).