3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C81H124F6O17 — CID 91341262

About 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 91341262) has the molecular formula C81H124F6O17 and a molecular weight of 1483.85 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 91341262
• Molecular Formula: C81H124F6O17
• Molecular Weight: 1483.85 g/mol
• Exact Mass: 1482.87
• IUPAC Name: 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)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)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C20H32O2.C17H26O4.C16H26O3.C15H22F6O3.C13H18O5/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;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-12(2,3)11(22)24-10-7-5-9(6-8-10)13(23,14(16,17)18)15(19,20)21;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;11-12H,4-10H2,1-3H3,(H,18,19);11-12,18H,4-10H2,1-3H3;9-10,23H,4-8H2,1-3H3;6-10H,4-5H2,1-3H3
• InChIKey: BJVQENXTIBXEAS-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 244.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.85
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 91341262) is 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)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)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is BJVQENXTIBXEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C17H26O4.C16H26O3.C15H22F6O3.C13H18O5/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;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-12(2,3)11(22)24-10-7-5-9(6-8-10)13(23,14(16,17)18)15(19,20)21;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;11-12H,4-10H2,1-3H3,(H,18,19);11-12,18H,4-10H2,1-3H3;9-10,23H,4-8H2,1-3H3;6-10H,4-5H2,1-3H3.

What are the key properties of 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1483.85 g/mol, XLogP of 16.68, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91341262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).