2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H71NO8P+ — CID 138115800

About 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138115800) has the molecular formula C38H71NO8P+ and a molecular weight of 700.96 g/mol. Its IUPAC name is 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138115800
• Molecular Formula: C38H71NO8P+
• Molecular Weight: 700.96 g/mol
• Exact Mass: 700.49
• IUPAC Name: 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C38H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-13-11-9-7-2/h8,10,14-15,17-18,36H,6-7,9,11-13,16,19-35H2,1-5H3/p+1/b10-8-,15-14-,18-17-
• InChIKey: AAABQAABBQOUMD-BLMAZVTDSA-O
• XLogP: 9.79
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.96
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138115800) is 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AAABQAABBQOUMD-BLMAZVTDSA-O. The full InChI is InChI=1S/C38H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-13-11-9-7-2/h8,10,14-15,17-18,36H,6-7,9,11-13,16,19-35H2,1-5H3/p+1/b10-8-,15-14-,18-17-.

What are the key properties of 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 700.96 g/mol, XLogP of 9.79, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-decanoyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138115800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).