4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C54H103NO7 — CID 138303806

About 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 138303806) has the molecular formula C54H103NO7 and a molecular weight of 878.42 g/mol. Its IUPAC name is 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 138303806
• Molecular Formula: C54H103NO7
• Molecular Weight: 878.42 g/mol
• Exact Mass: 877.77
• IUPAC Name: 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-32-21-19-17-15-13-11-9-7-2/h19,21,50-51H,6-18,20,22-49H2,1-5H3/b21-19-
• InChIKey: YEUNDTZBQLFLJR-VZCXRCSSSA-N
• XLogP: 14.09
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.42
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 138303806) is 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is YEUNDTZBQLFLJR-VZCXRCSSSA-N. The full InChI is InChI=1S/C54H103NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-32-21-19-17-15-13-11-9-7-2/h19,21,50-51H,6-18,20,22-49H2,1-5H3/b21-19-.

What are the key properties of 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 878.42 g/mol, XLogP of 14.09, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-heptacosanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138303806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).