[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C29H43F11O9 — CID 158141336

About [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158141336) has the molecular formula C29H43F11O9 and a molecular weight of 744.63 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 158141336
• Molecular Formula: C29H43F11O9
• Molecular Weight: 744.63 g/mol
• Exact Mass: 744.27
• IUPAC Name: [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C1(F)F
• InChI: InChI=1S/C17H25F5O6.C12H18F6O3/c1-8-13(5,6)10(23)26-14(7)9-25-16(15(14,18)19,17(20,21)22)28-11(24)27-12(2,3)4;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18/h8-9H2,1-7H3;20H,6H2,1-5H3
• InChIKey: FTZBOWXZECCDPS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.63
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 158141336) is [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C1(F)F.

What is the InChIKey of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is FTZBOWXZECCDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F5O6.C12H18F6O3/c1-8-13(5,6)10(23)26-14(7)9-25-16(15(14,18)19,17(20,21)22)28-11(24)27-12(2,3)4;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18/h8-9H2,1-7H3;20H,6H2,1-5H3.

What are the key properties of [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 744.63 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).