[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C41H71O9P — CID 156968440

About [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156968440) has the molecular formula C41H71O9P and a molecular weight of 738.98 g/mol. Its IUPAC name is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156968440
• Molecular Formula: C41H71O9P
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1OC1C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H71O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,23,27,37-39H,3-10,13,16,19-22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b12-11-,15-14-,18-17-,27-23-/t37-,38?,39?/m1/s1
• InChIKey: FDLUMEBHOFMMOK-ALICUVSCSA-N
• XLogP: 10.95
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	10.95
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)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156968440) is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1OC1C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is FDLUMEBHOFMMOK-ALICUVSCSA-N. The full InChI is InChI=1S/C41H71O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,23,27,37-39H,3-10,13,16,19-22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b12-11-,15-14-,18-17-,27-23-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 738.98 g/mol, XLogP of 10.95, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156968440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).