[3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H60NO8P — CID 134766703

About [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134766703) has the molecular formula C36H60NO8P and a molecular weight of 665.85 g/mol. Its IUPAC name is [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134766703
• Molecular Formula: C36H60NO8P
• Molecular Weight: 665.85 g/mol
• Exact Mass: 665.41
• IUPAC Name: [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)C/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C36H60NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2/h8-12,14-17,20,24,26,34H,6-7,13,18-19,21-23,25,27-33H2,1-5H3/b10-8+,11-9+,14-12+,17-16+,20-15+,26-24+
• InChIKey: SIERINVTIYHFJB-WIVLRLIISA-N
• XLogP: 7.71
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.85
LogP ≤ 5	7.71
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134766703) is [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)C/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SIERINVTIYHFJB-WIVLRLIISA-N. The full InChI is InChI=1S/C36H60NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2/h8-12,14-17,20,24,26,34H,6-7,13,18-19,21-23,25,27-33H2,1-5H3/b10-8+,11-9+,14-12+,17-16+,20-15+,26-24+.

What are the key properties of [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 665.85 g/mol, XLogP of 7.71, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).