4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C37H69NO7 — CID 134757525

About 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134757525) has the molecular formula C37H69NO7 and a molecular weight of 639.96 g/mol. Its IUPAC name is 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134757525
• Molecular Formula: C37H69NO7
• Molecular Weight: 639.96 g/mol
• Exact Mass: 639.51
• IUPAC Name: 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H69NO7/c1-6-8-10-12-14-16-17-18-20-21-23-25-27-35(39)44-32-33(31-43-30-29-34(37(41)42)38(3,4)5)45-36(40)28-26-24-22-19-15-13-11-9-7-2/h14,16,33-34H,6-13,15,17-32H2,1-5H3/b16-14+
• InChIKey: PDFMKTSIGNEGFM-JQIJEIRASA-N
• XLogP: 7.46
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.96
LogP ≤ 5	7.46
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134757525) is 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is PDFMKTSIGNEGFM-JQIJEIRASA-N. The full InChI is InChI=1S/C37H69NO7/c1-6-8-10-12-14-16-17-18-20-21-23-25-27-35(39)44-32-33(31-43-30-29-34(37(41)42)38(3,4)5)45-36(40)28-26-24-22-19-15-13-11-9-7-2/h14,16,33-34H,6-13,15,17-32H2,1-5H3/b16-14+.

What are the key properties of 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 639.96 g/mol, XLogP of 7.46, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-dodecanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134757525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).