[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate

C18H25F9O3 — CID 89107778

About [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate (PubChem CID 89107778) has the molecular formula C18H25F9O3 and a molecular weight of 460.38 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate
• PubChem CID: 89107778
• Molecular Formula: C18H25F9O3
• Molecular Weight: 460.38 g/mol
• Exact Mass: 460.17
• IUPAC Name: [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate
• SMILES: CCC(C)(C)C(C=C(C)C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H25F9O3/c1-8-12(4,5)14(9-10(2)3,16(19,20)21)11(28)30-13(6,7)15(29,17(22,23)24)18(25,26)27/h9,29H,8H2,1-7H3
• InChIKey: WEYMYNQNOMKUIM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate?

The IUPAC name of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate (CID 89107778) is [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate.

What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate?

The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate is CCC(C)(C)C(C=C(C)C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate?

The InChIKey is WEYMYNQNOMKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O3/c1-8-12(4,5)14(9-10(2)3,16(19,20)21)11(28)30-13(6,7)15(29,17(22,23)24)18(25,26)27/h9,29H,8H2,1-7H3.

What are the key properties of [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate?

[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate has a molecular weight of 460.38 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-methyl-2-(2-methylbutan-2-yl)-2-(trifluoromethyl)pent-3-enoate is sourced from PubChem (CID 89107778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).