2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C66H103NO8 — CID 164502689

About 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164502689) has the molecular formula C66H103NO8 and a molecular weight of 1038.55 g/mol. Its IUPAC name is 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164502689
• Molecular Formula: C66H103NO8
• Molecular Weight: 1038.55 g/mol
• Exact Mass: 1037.77
• IUPAC Name: 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C66H103NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-64(69)75-62(61-74-66(65(70)71)72-59-58-67(3,4)5)60-73-63(68)56-54-52-50-48-46-44-42-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33-34,36-37,42,46,48,52,54,62,66H,6-7,12-13,18-19,23,26,29,32,35,38-41,43-45,47,49-51,53,55-61H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,42-21-,48-46-,54-52-
• InChIKey: ZKQKQMBMQFBBOC-JPEBRCPGSA-N
• XLogP: 15.67
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.55
LogP ≤ 5	15.67
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164502689) is 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)C/C=C\C/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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZKQKQMBMQFBBOC-JPEBRCPGSA-N. The full InChI is InChI=1S/C66H103NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-64(69)75-62(61-74-66(65(70)71)72-59-58-67(3,4)5)60-73-63(68)56-54-52-50-48-46-44-42-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33-34,36-37,42,46,48,52,54,62,66H,6-7,12-13,18-19,23,26,29,32,35,38-41,43-45,47,49-51,53,55-61H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,42-21-,48-46-,54-52-.

What are the key properties of 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1038.55 g/mol, XLogP of 15.67, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-14,17,20,23,26,29,32,35-octaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164502689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).