[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C41H71O9P — CID 156968228

About [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 156968228) has the molecular formula C41H71O9P and a molecular weight of 738.98 g/mol. Its IUPAC name is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 156968228
• Molecular Formula: C41H71O9P
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C41H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-19-22-25-29-33-38(42)32-28-6-4-2/h9-10,12-13,22,25,29,33,39H,3-8,11,14-21,23-24,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b10-9-,13-12-,25-22-,33-29+/t39-/m1/s1
• InChIKey: BORJPZHDXXSHTL-ZYEFBJAUSA-N
• XLogP: 11.14
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 156968228) is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is BORJPZHDXXSHTL-ZYEFBJAUSA-N. The full InChI is InChI=1S/C41H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-19-22-25-29-33-38(42)32-28-6-4-2/h9-10,12-13,22,25,29,33,39H,3-8,11,14-21,23-24,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b10-9-,13-12-,25-22-,33-29+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 738.98 g/mol, XLogP of 11.14, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 156968228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).