(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate

C113H176F12O26 — CID 160692143

About (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate (PubChem CID 160692143) has the molecular formula C113H176F12O26 and a molecular weight of 2178.60 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate
• PubChem CID: 160692143
• Molecular Formula: C113H176F12O26
• Molecular Weight: 2178.60 g/mol
• Exact Mass: 2177.23
• IUPAC Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 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(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C20H32O2.2C16H26O3.2C13H18O5.C13H24O2.C12H18F6O3.C10H14F6O3/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;1-4-7(2,3)6(17)19-5-8(18,9(11,12)13)10(14,15)16/h12-17H,5-11H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;5-10H2,1-4H3;20H,6H2,1-5H3;18H,4-5H2,1-3H3
• InChIKey: RPNRXRPFTUBKNK-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 362.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2178.60
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?

The IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate (CID 160692143) is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate.

What is the SMILES notation for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?

The canonical SMILES for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 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(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?

The InChIKey is RPNRXRPFTUBKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.2C16H26O3.2C13H18O5.C13H24O2.C12H18F6O3.C10H14F6O3/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;1-4-7(2,3)6(17)19-5-8(18,9(11,12)13)10(14,15)16/h12-17H,5-11H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;5-10H2,1-4H3;20H,6H2,1-5H3;18H,4-5H2,1-3H3.

What are the key properties of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate?

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate has a molecular weight of 2178.60 g/mol, XLogP of 23.12, 28 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 160692143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).