[(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H74NO8P — CID 134739552

About [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134739552) has the molecular formula C40H74NO8P and a molecular weight of 728.00 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134739552
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.52
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14+,19-18+,22-21+/t38-/m0/s1
• InChIKey: IVCMKVDNISHOEW-GCNWJXDNSA-N
• XLogP: 9.94
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	9.94
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 [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134739552) is [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IVCMKVDNISHOEW-GCNWJXDNSA-N. The full InChI is InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14+,19-18+,22-21+/t38-/m0/s1.

What are the key properties of [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 728.00 g/mol, XLogP of 9.94, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-dodecanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).