[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C39H69O8P — CID 134777185

About [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134777185) has the molecular formula C39H69O8P and a molecular weight of 696.95 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134777185
• Molecular Formula: C39H69O8P
• Molecular Weight: 696.95 g/mol
• Exact Mass: 696.47
• IUPAC Name: [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20-22,24-25,27,37H,3-16,19,23,26,28-36H2,1-2H3,(H2,42,43,44)/b18-17+,22-20+,24-21+,27-25+/t37-/m1/s1
• InChIKey: WUHRLAAYSKGXAU-CVYULZJSSA-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)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134777185) is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is WUHRLAAYSKGXAU-CVYULZJSSA-N. The full InChI is InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20-22,24-25,27,37H,3-16,19,23,26,28-36H2,1-2H3,(H2,42,43,44)/b18-17+,22-20+,24-21+,27-25+/t37-/m1/s1.

What are the key properties of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate 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)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134777185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).