[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C39H69O8P — CID 134723068

About [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134723068) has the molecular formula C39H69O8P and a molecular weight of 696.95 g/mol. Its IUPAC name is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134723068
• Molecular Formula: C39H69O8P
• Molecular Weight: 696.95 g/mol
• Exact Mass: 696.47
• IUPAC Name: [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-12-10-8-6-4-2/h16-17,19-20,22-23,26,28,37H,3-15,18,21,24-25,27,29-36H2,1-2H3,(H2,42,43,44)/b17-16+,20-19+,23-22+,28-26+/t37-/m1/s1
• InChIKey: CAGXEWQIDNRQOI-SBNSGZNFSA-N
• XLogP: 11.18
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.95
LogP ≤ 5	11.18
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-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134723068) is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is CAGXEWQIDNRQOI-SBNSGZNFSA-N. The full InChI is InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-12-10-8-6-4-2/h16-17,19-20,22-23,26,28,37H,3-15,18,21,24-25,27,29-36H2,1-2H3,(H2,42,43,44)/b17-16+,20-19+,23-22+,28-26+/t37-/m1/s1.

What are the key properties of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 696.95 g/mol, XLogP of 11.18, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).