[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C39H69O9P — CID 156967083

About [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156967083) has the molecular formula C39H69O9P and a molecular weight of 712.95 g/mol. Its IUPAC name is [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156967083
• Molecular Formula: C39H69O9P
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.47
• IUPAC Name: [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(41)46-34-37(35-47-49(43,44)45)48-39(42)33-29-25-21-23-27-31-36(40)30-26-22-19-10-8-6-4-2/h12-13,19,22,26,30,37H,3-11,14-18,20-21,23-25,27-29,31-35H2,1-2H3,(H2,43,44,45)/b13-12-,22-19-,30-26+/t37-/m1/s1
• InChIKey: FRDKSEBMERXYIS-OUKWIKPASA-N
• XLogP: 10.58
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	10.58
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)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156967083) is [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is FRDKSEBMERXYIS-OUKWIKPASA-N. The full InChI is InChI=1S/C39H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(41)46-34-37(35-47-49(43,44)45)48-39(42)33-29-25-21-23-27-31-36(40)30-26-22-19-10-8-6-4-2/h12-13,19,22,26,30,37H,3-11,14-18,20-21,23-25,27-29,31-35H2,1-2H3,(H2,43,44,45)/b13-12-,22-19-,30-26+/t37-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 712.95 g/mol, XLogP of 10.58, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156967083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).