2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C71H133NO8 — CID 164505524

About 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164505524) has the molecular formula C71H133NO8 and a molecular weight of 1128.84 g/mol. Its IUPAC name is 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164505524
• Molecular Formula: C71H133NO8
• Molecular Weight: 1128.84 g/mol
• Exact Mass: 1128.00
• IUPAC Name: 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C71H133NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-69(74)80-67(66-79-71(70(75)76)77-64-63-72(3,4)5)65-78-68(73)61-59-57-55-53-51-49-47-45-25-23-21-19-17-15-13-11-9-7-2/h18,20,23-26,67,71H,6-17,19,21-22,27-66H2,1-5H3/b20-18-,25-23-,26-24-
• InChIKey: ZQEIZDRXRXIEHN-HCXHDQOBSA-N
• XLogP: 19.86
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 65
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.84
LogP ≤ 5	19.86
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-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164505524) is 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZQEIZDRXRXIEHN-HCXHDQOBSA-N. The full InChI is InChI=1S/C71H133NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-69(74)80-67(66-79-71(70(75)76)77-64-63-72(3,4)5)65-78-68(73)61-59-57-55-53-51-49-47-45-25-23-21-19-17-15-13-11-9-7-2/h18,20,23-26,67,71H,6-17,19,21-22,27-66H2,1-5H3/b20-18-,25-23-,26-24-.

What are the key properties of 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1128.84 g/mol, XLogP of 19.86, 65 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-henicos-11-enoyl]oxy-2-[(29Z,32Z)-tetraconta-29,32-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164505524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).