[(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C38H72NO8P — CID 134778668

About [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134778668) has the molecular formula C38H72NO8P and a molecular weight of 701.97 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134778668
• Molecular Formula: C38H72NO8P
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.50
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,21,23,36H,6-17,20,22,24-35H2,1-5H3/b19-18+,23-21+/t36-/m1/s1
• InChIKey: XJHBQNZITNXZHZ-HZJZBCNISA-N
• XLogP: 9.38
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134778668) is [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XJHBQNZITNXZHZ-HZJZBCNISA-N. The full InChI is InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,21,23,36H,6-17,20,22,24-35H2,1-5H3/b19-18+,23-21+/t36-/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 701.97 g/mol, XLogP of 9.38, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dodecanoyloxy-2-[(6E,9E)-octadeca-6,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134778668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).