4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C52H99NO7 — CID 138154726

About 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 138154726) has the molecular formula C52H99NO7 and a molecular weight of 850.36 g/mol. Its IUPAC name is 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 138154726
• Molecular Formula: C52H99NO7
• Molecular Weight: 850.36 g/mol
• Exact Mass: 849.74
• IUPAC Name: 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h22-23,48-49H,6-21,24-47H2,1-5H3/b23-22-
• InChIKey: FQNDVSLYKCNBPJ-FCQUAONHSA-N
• XLogP: 13.31
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.36
LogP ≤ 5	13.31
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-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 138154726) is 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is FQNDVSLYKCNBPJ-FCQUAONHSA-N. The full InChI is InChI=1S/C52H99NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h22-23,48-49H,6-21,24-47H2,1-5H3/b23-22-.

What are the key properties of 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 850.36 g/mol, XLogP of 13.31, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).