2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C74H127NO8 — CID 164508480

About 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164508480) has the molecular formula C74H127NO8 and a molecular weight of 1158.83 g/mol. Its IUPAC name is 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164508480
• Molecular Formula: C74H127NO8
• Molecular Weight: 1158.83 g/mol
• Exact Mass: 1157.96
• IUPAC Name: 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C74H127NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,50,52,70,74H,6-7,12-13,18-19,24,27,30-49,51,53-69H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,52-50-
• InChIKey: ZVZMTEJAAGVMSI-YDDOTQMMSA-N
• XLogP: 19.69
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.83
LogP ≤ 5	19.69
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164508480) is 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZVZMTEJAAGVMSI-YDDOTQMMSA-N. The full InChI is InChI=1S/C74H127NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,50,52,70,74H,6-7,12-13,18-19,24,27,30-49,51,53-69H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,52-50-.

What are the key properties of 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1158.83 g/mol, XLogP of 19.69, 62 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164508480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).