[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H72NO9P — CID 156989250

About [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989250) has the molecular formula C40H72NO9P and a molecular weight of 741.99 g/mol. Its IUPAC name is [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989250
• Molecular Formula: C40H72NO9P
• Molecular Weight: 741.99 g/mol
• Exact Mass: 741.49
• IUPAC Name: [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC
• InChI: InChI=1S/C40H72NO9P/c1-6-8-10-12-14-15-16-17-19-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-20-22-26-30-37(42)29-25-21-18-13-11-9-7-2/h12,14,18,21,25,29,38H,6-11,13,15-17,19-20,22-24,26-28,30-36H2,1-5H3/b14-12-,21-18-,29-25+/t38-/m1/s1
• InChIKey: WYWCZKGMKXEOMJ-OAOKTVOQSA-N
• XLogP: 9.12
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.99
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989250) is [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WYWCZKGMKXEOMJ-OAOKTVOQSA-N. The full InChI is InChI=1S/C40H72NO9P/c1-6-8-10-12-14-15-16-17-19-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-20-22-26-30-37(42)29-25-21-18-13-11-9-7-2/h12,14,18,21,25,29,38H,6-11,13,15-17,19-20,22-24,26-28,30-36H2,1-5H3/b14-12-,21-18-,29-25+/t38-/m1/s1.

What are the key properties of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 741.99 g/mol, XLogP of 9.12, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).