[(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H64NO8P — CID 134740643

About [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134740643) has the molecular formula C36H64NO8P and a molecular weight of 669.88 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134740643
• Molecular Formula: C36H64NO8P
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.44
• IUPAC Name: [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C36H64NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h8,10,12,14-18,34H,6-7,9,11,13,19-33H2,1-5H3/b10-8+,14-12+,16-15+,18-17+/t34-/m1/s1
• InChIKey: JESIMVAHKRJDHB-XSOAZHKTSA-N
• XLogP: 8.16
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	8.16
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134740643) is [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JESIMVAHKRJDHB-XSOAZHKTSA-N. The full InChI is InChI=1S/C36H64NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h8,10,12,14-18,34H,6-7,9,11,13,19-33H2,1-5H3/b10-8+,14-12+,16-15+,18-17+/t34-/m1/s1.

What are the key properties of [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 669.88 g/mol, XLogP of 8.16, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-decanoyloxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).