[(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H72NO9P — CID 156989256

About [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989256) has the molecular formula C40H72NO9P and a molecular weight of 741.99 g/mol. Its IUPAC name is [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989256
• Molecular Formula: C40H72NO9P
• Molecular Weight: 741.99 g/mol
• Exact Mass: 741.49
• IUPAC Name: [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C40H72NO9P/c1-6-8-10-11-12-13-14-17-21-24-28-32-40(44)50-38(36-49-51(45,46)48-34-33-41(3,4)5)35-47-39(43)31-27-23-20-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h11-12,19,22,26,30,38H,6-10,13-18,20-21,23-25,27-29,31-36H2,1-5H3/b12-11-,22-19-,30-26+/t38-/m1/s1
• InChIKey: FUWRNJPEIKZLAK-SVVGCIENSA-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)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989256) is [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FUWRNJPEIKZLAK-SVVGCIENSA-N. The full InChI is InChI=1S/C40H72NO9P/c1-6-8-10-11-12-13-14-17-21-24-28-32-40(44)50-38(36-49-51(45,46)48-34-33-41(3,4)5)35-47-39(43)31-27-23-20-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h11-12,19,22,26,30,38H,6-10,13-18,20-21,23-25,27-29,31-36H2,1-5H3/b12-11-,22-19-,30-26+/t38-/m1/s1.

What are the key properties of [(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(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)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).