4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C35H63NO7 — CID 134755468

About 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134755468) has the molecular formula C35H63NO7 and a molecular weight of 609.89 g/mol. Its IUPAC name is 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134755468
• Molecular Formula: C35H63NO7
• Molecular Weight: 609.89 g/mol
• Exact Mass: 609.46
• IUPAC Name: 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCC/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C35H63NO7/c1-6-8-10-12-14-16-17-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-15-13-11-9-7-2/h12,14,16-17,31-32H,6-11,13,15,18-30H2,1-5H3/b14-12+,17-16+
• InChIKey: OKMFFYOIOSLCEY-IEZSIOEYSA-N
• XLogP: 6.46
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.89
LogP ≤ 5	6.46
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134755468) is 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCC/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC.

What is the InChIKey of 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is OKMFFYOIOSLCEY-IEZSIOEYSA-N. The full InChI is InChI=1S/C35H63NO7/c1-6-8-10-12-14-16-17-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-15-13-11-9-7-2/h12,14,16-17,31-32H,6-11,13,15,18-30H2,1-5H3/b14-12+,17-16+.

What are the key properties of 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 609.89 g/mol, XLogP of 6.46, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-undecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134755468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).