[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C41H69O9P — CID 156968649

About [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156968649) has the molecular formula C41H69O9P and a molecular weight of 736.97 g/mol. Its IUPAC name is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156968649
• Molecular Formula: C41H69O9P
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.47
• IUPAC Name: [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C41H69O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-23-20-19-21-24-28-32-39-38(50-39)31-27-6-4-2/h5,7,9-10,12-13,15-16,24,28,37-39H,3-4,6,8,11,14,17-23,25-27,29-36H2,1-2H3,(H2,44,45,46)/b7-5-,10-9-,13-12-,16-15-,28-24-/t37-,38?,39?/m1/s1
• InChIKey: QZJXAUYYJBEXRB-WUGMTHIPSA-N
• XLogP: 10.72
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	10.72
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156968649) is [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is QZJXAUYYJBEXRB-WUGMTHIPSA-N. The full InChI is InChI=1S/C41H69O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-23-20-19-21-24-28-32-39-38(50-39)31-27-6-4-2/h5,7,9-10,12-13,15-16,24,28,37-39H,3-4,6,8,11,14,17-23,25-27,29-36H2,1-2H3,(H2,44,45,46)/b7-5-,10-9-,13-12-,16-15-,28-24-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 736.97 g/mol, XLogP of 10.72, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy-3-phosphonooxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156968649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).