(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)

C135H248F12O27 — CID 162074976

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 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);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate) (PubChem CID 162074976) has the molecular formula C135H248F12O27 and a molecular weight of 2531.42 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)
• PubChem CID: 162074976
• Molecular Formula: C135H248F12O27
• Molecular Weight: 2531.42 g/mol
• Exact Mass: 2529.78
• IUPAC Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C2CC3CCC2O3)CCCC1.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
• InChI: InChI=1S/C20H32O2.C17H28O3.2C16H26O3.2C13H18O5.2C12H18F6O3.16CH4/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;1-4-16(2,3)15(18)20-17(9-5-6-10-17)13-11-12-7-8-14(13)19-12;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;2*1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;12-14H,4-11H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;2*20H,6H2,1-5H3;16*1H4
• InChIKey: ZBOYFNRSRPYIPM-UHFFFAOYSA-N
• XLogP: 34.23
• TPSA: 371.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2531.42
LogP ≤ 5	34.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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 (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)?

The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate) (CID 162074976) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate).

What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)?

The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C2CC3CCC2O3)CCCC1.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.

What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate)?

The InChIKey is ZBOYFNRSRPYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C17H28O3.2C16H26O3.2C13H18O5.2C12H18F6O3.16CH4/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;1-4-16(2,3)15(18)20-17(9-5-6-10-17)13-11-12-7-8-14(13)19-12;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;2*1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;12-14H,4-11H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;2*20H,6H2,1-5H3;16*1H4.

What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 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);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate) has a molecular weight of 2531.42 g/mol, XLogP of 34.23, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis([4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate) is sourced from PubChem (CID 162074976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).