[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate

C21H35F3O4 — CID 129118502

About [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate

[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate (PubChem CID 129118502) has the molecular formula C21H35F3O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
• PubChem CID: 129118502
• Molecular Formula: C21H35F3O4
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.25
• IUPAC Name: [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CCCC(C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)CCC1
• InChI: InChI=1S/C21H35F3O4/c1-14(2)17(25)27-16-12-8-10-15(11-9-13-16)18(3,4)28-19(5,6)20(7,26)21(22,23)24/h15-16,26H,1,8-13H2,2-7H3
• InChIKey: BYMGQIFNZJZIFM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate (CID 129118502) is [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)CCC1.

What is the InChIKey of [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate?

The InChIKey is BYMGQIFNZJZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O4/c1-14(2)17(25)27-16-12-8-10-15(11-9-13-16)18(3,4)28-19(5,6)20(7,26)21(22,23)24/h15-16,26H,1,8-13H2,2-7H3.

What are the key properties of [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate?

[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).