[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C41H69O9P — CID 156968543

About [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156968543) has the molecular formula C41H69O9P and a molecular weight of 736.97 g/mol. Its IUPAC name is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156968543
• Molecular Formula: C41H69O9P
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.47
• IUPAC Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC
• InChI: InChI=1S/C41H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,37-39H,3-10,13,16,19,22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b12-11-,15-14-,18-17-,21-20-,27-23-/t37-,38?,39?/m1/s1
• InChIKey: MQPQJIJNJWQTAF-PQAZNLMZSA-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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156968543) is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is MQPQJIJNJWQTAF-PQAZNLMZSA-N. The full InChI is InChI=1S/C41H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,37-39H,3-10,13,16,19,22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b12-11-,15-14-,18-17-,21-20-,27-23-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156968543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).