[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate

C39H65O8P — CID 134736745

About [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate

[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134736745) has the molecular formula C39H65O8P and a molecular weight of 692.92 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134736745
• Molecular Formula: C39H65O8P
• Molecular Weight: 692.92 g/mol
• Exact Mass: 692.44
• IUPAC Name: [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-27,29,31,33,37H,3-5,7,9-11,13,15-17,19,21-23,25,28,30,32,34-36H2,1-2H3,(H2,42,43,44)/b8-6+,14-12+,20-18+,26-24+,29-27+,33-31+/t37-/m1/s1
• InChIKey: HVNVQLHMXUKSBI-HQIVQYIESA-N
• XLogP: 10.73
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.92
LogP ≤ 5	10.73
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': '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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate (CID 134736745) is [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is HVNVQLHMXUKSBI-HQIVQYIESA-N. The full InChI is InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26-27,29,31,33,37H,3-5,7,9-11,13,15-17,19,21-23,25,28,30,32,34-36H2,1-2H3,(H2,42,43,44)/b8-6+,14-12+,20-18+,26-24+,29-27+,33-31+/t37-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate?

[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 692.92 g/mol, XLogP of 10.73, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134736745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).