[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate

C26H44F6O6 — CID 129118798

About [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate

[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate (PubChem CID 129118798) has the molecular formula C26H44F6O6 and a molecular weight of 566.62 g/mol. Its IUPAC name is [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 129118798
• Molecular Formula: C26H44F6O6
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.30
• IUPAC Name: [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)C(CC(C)(C)OC(C)(C)C(C)(C)O)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H44F6O6/c1-15(2)18(33)36-16(3)17(14-19(4,5)37-22(10,11)21(8,9)34)20(6,7)38-23(12,13)24(35,25(27,28)29)26(30,31)32/h16-17,34-35H,1,14H2,2-13H3
• InChIKey: XBVHZEUJAHZMFR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate (CID 129118798) is [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate.

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

The canonical SMILES for [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(CC(C)(C)OC(C)(C)C(C)(C)O)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate?

The InChIKey is XBVHZEUJAHZMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F6O6/c1-15(2)18(33)36-16(3)17(14-19(4,5)37-22(10,11)21(8,9)34)20(6,7)38-23(12,13)24(35,25(27,28)29)26(30,31)32/h16-17,34-35H,1,14H2,2-13H3.

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

[5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate has a molecular weight of 566.62 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-5-methyl-3-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]hexan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).