[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate

C55H89F17O14 — CID 165097908

About [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate

[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate (PubChem CID 165097908) has the molecular formula C55H89F17O14 and a molecular weight of 1297.27 g/mol. Its IUPAC name is [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate.

Molecular Properties

• Compound Name: [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate
• PubChem CID: 165097908
• Molecular Formula: C55H89F17O14
• Molecular Weight: 1297.27 g/mol
• Exact Mass: 1296.60
• IUPAC Name: [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate
• SMILES: CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(CC)(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27F3O4.C15H26F2O4.C9H12F6O2.C8H13F3O2.C7H11F3O2/c1-6-14(4,5)13(21)23-15(7-2,8-3)11-12(20)22-10-9-16(17,18)19;1-8-10(20-11(18)14(6,7)9-2)15(16,17)12(19)21-13(3,4)5;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-7(2,3)6(12)13-5-8(9,10)11;1-4-6(2,3)5(11)12-7(8,9)10/h6-11H2,1-5H3;10H,8-9H2,1-7H3;5H,4H2,1-3H3;4-5H2,1-3H3;4H2,1-3H3
• InChIKey: XVACWXWQPOBUPL-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.27
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate?

The IUPAC name of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate (CID 165097908) is [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate.

What is the SMILES notation for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate?

The canonical SMILES for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(CC)(CC(=O)OCCC(F)(F)F)OC(=O)C(C)(C)CC.CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OC(C)(C)C.

What is the InChIKey of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate?

The InChIKey is XVACWXWQPOBUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4.C15H26F2O4.C9H12F6O2.C8H13F3O2.C7H11F3O2/c1-6-14(4,5)13(21)23-15(7-2,8-3)11-12(20)22-10-9-16(17,18)19;1-8-10(20-11(18)14(6,7)9-2)15(16,17)12(19)21-13(3,4)5;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-7(2,3)6(12)13-5-8(9,10)11;1-4-6(2,3)5(11)12-7(8,9)10/h6-11H2,1-5H3;10H,8-9H2,1-7H3;5H,4H2,1-3H3;4-5H2,1-3H3;4H2,1-3H3.

What are the key properties of [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate?

[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate has a molecular weight of 1297.27 g/mol, XLogP of 16.60, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate is sourced from PubChem (CID 165097908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).