2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C68H129NO8 — CID 164502022

About 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164502022) has the molecular formula C68H129NO8 and a molecular weight of 1088.78 g/mol. Its IUPAC name is 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164502022
• Molecular Formula: C68H129NO8
• Molecular Weight: 1088.78 g/mol
• Exact Mass: 1087.97
• IUPAC Name: 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C68H129NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-66(71)77-64(63-76-68(67(72)73)74-61-60-69(3,4)5)62-75-65(70)58-56-54-52-50-48-17-15-13-11-9-7-2/h18-19,21-22,64,68H,6-17,20,23-63H2,1-5H3/b19-18-,22-21-
• InChIKey: ZJGFMHFFVKHENI-VYEFPUSRSA-N
• XLogP: 18.91
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.78
LogP ≤ 5	18.91
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-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164502022) is 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZJGFMHFFVKHENI-VYEFPUSRSA-N. The full InChI is InChI=1S/C68H129NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-66(71)77-64(63-76-68(67(72)73)74-61-60-69(3,4)5)62-75-65(70)58-56-54-52-50-48-17-15-13-11-9-7-2/h18-19,21-22,64,68H,6-17,20,23-63H2,1-5H3/b19-18-,22-21-.

What are the key properties of 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1088.78 g/mol, XLogP of 18.91, 63 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tetradecanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164502022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).