[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H79O9P — CID 156968797

About [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 156968797) has the molecular formula C44H79O9P and a molecular weight of 783.08 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 156968797
• Molecular Formula: C44H79O9P
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.55
• IUPAC Name: [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C44H79O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-43(45)50-38-40(39-51-54(47,48)49)52-44(46)37-33-29-25-22-23-27-31-35-42-41(53-42)34-30-26-10-8-6-4-2/h22,25-27,30-31,40-42H,3-21,23-24,28-29,32-39H2,1-2H3,(H2,47,48,49)/b25-22-,30-26-,31-27-/t40-,41?,42?/m1/s1
• InChIKey: HHJDCLKMCGWLMX-XWMLAAQKSA-N
• XLogP: 12.34
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	12.34
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-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 156968797) is [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is HHJDCLKMCGWLMX-XWMLAAQKSA-N. The full InChI is InChI=1S/C44H79O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-43(45)50-38-40(39-51-54(47,48)49)52-44(46)37-33-29-25-22-23-27-31-35-42-41(53-42)34-30-26-10-8-6-4-2/h22,25-27,30-31,40-42H,3-21,23-24,28-29,32-39H2,1-2H3,(H2,47,48,49)/b25-22-,30-26-,31-27-/t40-,41?,42?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 783.08 g/mol, XLogP of 12.34, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 156968797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).