[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H86NO9P — CID 138256843

About [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138256843) has the molecular formula C46H86NO9P and a molecular weight of 828.17 g/mol. Its IUPAC name is [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138256843
• Molecular Formula: C46H86NO9P
• Molecular Weight: 828.17 g/mol
• Exact Mass: 827.60
• IUPAC Name: [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/CC1OC1/C=C\C(O)C/C=C/CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-38-52-40-43(41-54-57(50,51)53-39-37-47(3,4)5)55-46(49)34-30-26-25-28-32-42(48)35-36-45-44(56-45)33-29-24-13-11-9-7-2/h24-25,28-29,35-36,42-45,48H,6-23,26-27,30-34,37-41H2,1-5H3/b28-25+,29-24+,36-35-
• InChIKey: RVUYOUZIRXUYPG-NXKCMUKVSA-N
• XLogP: 10.71
• TPSA: 126.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.17
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138256843) is [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/CC1OC1/C=C\C(O)C/C=C/CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RVUYOUZIRXUYPG-NXKCMUKVSA-N. The full InChI is InChI=1S/C46H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-38-52-40-43(41-54-57(50,51)53-39-37-47(3,4)5)55-46(49)34-30-26-25-28-32-42(48)35-36-45-44(56-45)33-29-24-13-11-9-7-2/h24-25,28-29,35-36,42-45,48H,6-23,26-27,30-34,37-41H2,1-5H3/b28-25+,29-24+,36-35-.

What are the key properties of [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.17 g/mol, XLogP of 10.71, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138256843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).