2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate

C32H54O9 — CID 123300141

About 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate

2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate (PubChem CID 123300141) has the molecular formula C32H54O9 and a molecular weight of 582.78 g/mol. Its IUPAC name is 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate
• PubChem CID: 123300141
• Molecular Formula: C32H54O9
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.38
• IUPAC Name: 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate
• SMILES: CCCCC(CC)COCC(=O)C=CC(=O)OCC(C)OCC(C)OCC(=O)C=CC(=O)OCC(CC)CCCC
• InChI: InChI=1S/C32H54O9/c1-7-11-13-27(9-3)21-37-23-29(33)15-17-31(35)40-20-26(6)38-19-25(5)39-24-30(34)16-18-32(36)41-22-28(10-4)14-12-8-2/h15-18,25-28H,7-14,19-24H2,1-6H3
• InChIKey: ZMDIPRLGTFXBBG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate?

The IUPAC name of 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate (CID 123300141) is 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate.

What is the SMILES notation for 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate?

The canonical SMILES for 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate is CCCCC(CC)COCC(=O)C=CC(=O)OCC(C)OCC(C)OCC(=O)C=CC(=O)OCC(CC)CCCC.

What is the InChIKey of 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate?

The InChIKey is ZMDIPRLGTFXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O9/c1-7-11-13-27(9-3)21-37-23-29(33)15-17-31(35)40-20-26(6)38-19-25(5)39-24-30(34)16-18-32(36)41-22-28(10-4)14-12-8-2/h15-18,25-28H,7-14,19-24H2,1-6H3.

What are the key properties of 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate?

2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate has a molecular weight of 582.78 g/mol, XLogP of 5.58, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2-ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate is sourced from PubChem (CID 123300141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).