[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate

C38H67O8P — CID 134744161

About [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate (PubChem CID 134744161) has the molecular formula C38H67O8P and a molecular weight of 682.92 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate
• PubChem CID: 134744161
• Molecular Formula: C38H67O8P
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.46
• IUPAC Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,22,24,36H,3-9,11,13-15,20-21,23,25-35H2,1-2H3,(H2,41,42,43)/b12-10+,18-16+,19-17+,24-22+/t36-/m1/s1
• InChIKey: KKSAXDCEIPIOQM-QBZVCCSZSA-N
• XLogP: 10.79
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	10.79
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-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate?

The IUPAC name of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate (CID 134744161) is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate.

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

The canonical SMILES for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O.

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

The InChIKey is KKSAXDCEIPIOQM-QBZVCCSZSA-N. The full InChI is InChI=1S/C38H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,22,24,36H,3-9,11,13-15,20-21,23,25-35H2,1-2H3,(H2,41,42,43)/b12-10+,18-16+,19-17+,24-22+/t36-/m1/s1.

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

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate has a molecular weight of 682.92 g/mol, XLogP of 10.79, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (6E,9E)-octadeca-6,9-dienoate is sourced from PubChem (CID 134744161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).