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

C38H69NO7 — CID 134763733

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

4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134763733) has the molecular formula C38H69NO7 and a molecular weight of 651.97 g/mol. Its IUPAC name is 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134763733
• Molecular Formula: C38H69NO7
• Molecular Weight: 651.97 g/mol
• Exact Mass: 651.51
• IUPAC Name: 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCC/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C38H69NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(40)45-33-34(32-44-31-30-35(38(42)43)39(3,4)5)46-37(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,17,19,34-35H,6-12,14,16,18,20-33H2,1-5H3/b15-13+,19-17+
• InChIKey: RHEOYYHHPCDOLD-ZJLNESDTSA-N
• XLogP: 7.63
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.97
LogP ≤ 5	7.63
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-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134763733) is 4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

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

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

The InChIKey is RHEOYYHHPCDOLD-ZJLNESDTSA-N. The full InChI is InChI=1S/C38H69NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(40)45-33-34(32-44-31-30-35(38(42)43)39(3,4)5)46-37(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,17,19,34-35H,6-12,14,16,18,20-33H2,1-5H3/b15-13+,19-17+.

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

4-[2-[(7E,9E)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 651.97 g/mol, XLogP of 7.63, 32 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-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134763733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).