4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C45H81NO7 — CID 134752223

About 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134752223) has the molecular formula C45H81NO7 and a molecular weight of 748.14 g/mol. Its IUPAC name is 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134752223
• Molecular Formula: C45H81NO7
• Molecular Weight: 748.14 g/mol
• Exact Mass: 747.60
• IUPAC Name: 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C45H81NO7/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h21-26,41-42H,6-20,27-40H2,1-5H3/b22-21+,25-24+,26-23+
• InChIKey: NGSCCZCHGMNVBY-BRRBNNQOSA-N
• XLogP: 10.13
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.14
LogP ≤ 5	10.13
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134752223) is 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCC/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is NGSCCZCHGMNVBY-BRRBNNQOSA-N. The full InChI is InChI=1S/C45H81NO7/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-43(47)52-40-41(39-51-38-37-42(45(49)50)46(3,4)5)53-44(48)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h21-26,41-42H,6-20,27-40H2,1-5H3/b22-21+,25-24+,26-23+.

What are the key properties of 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 748.14 g/mol, XLogP of 10.13, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-hexadec-7-enoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134752223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).