4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

C34H57NO7 — CID 134720902

About 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134720902) has the molecular formula C34H57NO7 and a molecular weight of 591.83 g/mol. Its IUPAC name is 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134720902
• Molecular Formula: C34H57NO7
• Molecular Weight: 591.83 g/mol
• Exact Mass: 591.41
• IUPAC Name: 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C34H57NO7/c1-6-8-10-12-14-16-18-20-22-24-32(36)41-29-30(28-40-27-26-31(34(38)39)35(3,4)5)42-33(37)25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,30-31H,6-7,12-13,18-29H2,1-5H3/b10-8+,11-9+,16-14+,17-15+
• InChIKey: BGWPQGUMLNTLHP-SYGKQBLGSA-N
• XLogP: 5.62
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.83
LogP ≤ 5	5.62
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-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (CID 134720902) is 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is BGWPQGUMLNTLHP-SYGKQBLGSA-N. The full InChI is InChI=1S/C34H57NO7/c1-6-8-10-12-14-16-18-20-22-24-32(36)41-29-30(28-40-27-26-31(34(38)39)35(3,4)5)42-33(37)25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,30-31H,6-7,12-13,18-29H2,1-5H3/b10-8+,11-9+,16-14+,17-15+.

What are the key properties of 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 591.83 g/mol, XLogP of 5.62, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis[[(6E,9E)-dodeca-6,9-dienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134720902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).