3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

C19H36F6O7Si4 — CID 54531042

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (PubChem CID 54531042) has the molecular formula C19H36F6O7Si4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.

Molecular Properties

• Compound Name: 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
• PubChem CID: 54531042
• Molecular Formula: C19H36F6O7Si4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.14
• IUPAC Name: 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
• SMILES: C[Si](C)(C)O[Si](CCCC(=CC(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-14(13-15(26)27)16(28)29-17(18(20,21)22)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,26,27)
• InChIKey: YWOGYYYFZGGCTN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?

The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (CID 54531042) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.

What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?

The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is C[Si](C)(C)O[Si](CCCC(=CC(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?

The InChIKey is YWOGYYYFZGGCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-14(13-15(26)27)16(28)29-17(18(20,21)22)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,26,27).

What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid has a molecular weight of 602.82 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is sourced from PubChem (CID 54531042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).