[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate

C36H67O8P — CID 134765087

About [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134765087) has the molecular formula C36H67O8P and a molecular weight of 658.90 g/mol. Its IUPAC name is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134765087
• Molecular Formula: C36H67O8P
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.46
• IUPAC Name: [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h24,26,28,30,34H,3-23,25,27,29,31-33H2,1-2H3,(H2,39,40,41)/b26-24+,30-28+/t34-/m1/s1
• InChIKey: RTFBCSPLQUOBSY-GRKPJHFZSA-N
• XLogP: 10.46
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.90
LogP ≤ 5	10.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134765087) is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is RTFBCSPLQUOBSY-GRKPJHFZSA-N. The full InChI is InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h24,26,28,30,34H,3-23,25,27,29,31-33H2,1-2H3,(H2,39,40,41)/b26-24+,30-28+/t34-/m1/s1.

What are the key properties of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 658.90 g/mol, XLogP of 10.46, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134765087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).