diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate

C24H38F2O4Si — CID 101186856

About diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate

diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate (PubChem CID 101186856) has the molecular formula C24H38F2O4Si and a molecular weight of 456.65 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
• PubChem CID: 101186856
• Molecular Formula: C24H38F2O4Si
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.25
• IUPAC Name: diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
• SMILES: CC#CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H38F2O4Si/c1-10-13-14-24(22(27)29-11-2,23(28)30-12-3)16-20(15-21(25)26)31(17(4)5,18(6)7)19(8)9/h17-19H,11-12,14,16H2,1-9H3
• InChIKey: UTGSNDHBEQPXCP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?

The IUPAC name of diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate (CID 101186856) is diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate.

What is the SMILES notation for diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?

The canonical SMILES for diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate is CC#CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?

The InChIKey is UTGSNDHBEQPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O4Si/c1-10-13-14-24(22(27)29-11-2,23(28)30-12-3)16-20(15-21(25)26)31(17(4)5,18(6)7)19(8)9/h17-19H,11-12,14,16H2,1-9H3.

What are the key properties of diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?

diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate has a molecular weight of 456.65 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-but-2-ynyl-2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate is sourced from PubChem (CID 101186856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).