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

C25H37F9O6 — CID 129118866

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

[2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate (PubChem CID 129118866) has the molecular formula C25H37F9O6 and a molecular weight of 604.55 g/mol. Its IUPAC name is [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate
• PubChem CID: 129118866
• Molecular Formula: C25H37F9O6
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.24
• IUPAC Name: [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CC1(C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H37F9O6/c1-13(2)15(35)38-14-12-21(14,17(5,6)39-16(3,4)20(11,36)23(26,27)28)18(7,8)40-19(9,10)22(37,24(29,30)31)25(32,33)34/h14,36-37H,1,12H2,2-11H3
• InChIKey: SSDUJBVREQWHRB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	6.18
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 [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate (CID 129118866) is [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC1(C(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is SSDUJBVREQWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F9O6/c1-13(2)15(35)38-14-12-21(14,17(5,6)39-16(3,4)20(11,36)23(26,27)28)18(7,8)40-19(9,10)22(37,24(29,30)31)25(32,33)34/h14,36-37H,1,12H2,2-11H3.

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

[2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate has a molecular weight of 604.55 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).