5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate

C98H126F36O18 — CID 158215943

About 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate

5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 158215943) has the molecular formula C98H126F36O18 and a molecular weight of 2276.00 g/mol. Its IUPAC name is 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
• PubChem CID: 158215943
• Molecular Formula: C98H126F36O18
• Molecular Weight: 2276.00 g/mol
• Exact Mass: 2274.84
• IUPAC Name: 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
• InChI: InChI=1S/C50H66F18O9.C16H16F12O4.C16H20F6O3.C16H24O2/c1-7-39(5,36(70)76-34(31-19-24-9-10-27(31)14-24)21-42(72,45(51,52)53)46(54,55)56)23-40(6,37(71)77-41(8-2)29-15-25-13-26(17-29)18-30(41)16-25)22-38(3,4)35(69)75-33-20-28(43(73,47(57,58)59)48(60,61)62)11-12-32(33)44(74,49(63,64)65)50(66,67)68;1-6(2)10(29)32-9-4-7(11(30,13(17,18)19)14(20,21)22)3-8(5-9)12(31,15(23,24)25)16(26,27)28;1-8(2)13(23)25-12(11-6-9-3-4-10(11)5-9)7-14(24,15(17,18)19)16(20,21)22;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11/h24-34,72-74H,7-23H2,1-6H3;7-9,30-31H,1,3-5H2,2H3;9-12,24H,1,3-7H2,2H3;11-14H,2,4-9H2,1,3H3
• InChIKey: GCQKAGDUKWWUAJ-UHFFFAOYSA-N
• XLogP: 25.47
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.00
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?

The IUPAC name of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate (CID 158215943) is 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate.

What is the SMILES notation for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?

The canonical SMILES for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.

What is the InChIKey of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?

The InChIKey is GCQKAGDUKWWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66F18O9.C16H16F12O4.C16H20F6O3.C16H24O2/c1-7-39(5,36(70)76-34(31-19-24-9-10-27(31)14-24)21-42(72,45(51,52)53)46(54,55)56)23-40(6,37(71)77-41(8-2)29-15-25-13-26(17-29)18-30(41)16-25)22-38(3,4)35(69)75-33-20-28(43(73,47(57,58)59)48(60,61)62)11-12-32(33)44(74,49(63,64)65)50(66,67)68;1-6(2)10(29)32-9-4-7(11(30,13(17,18)19)14(20,21)22)3-8(5-9)12(31,15(23,24)25)16(26,27)28;1-8(2)13(23)25-12(11-6-9-3-4-10(11)5-9)7-14(24,15(17,18)19)16(20,21)22;1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11/h24-34,72-74H,7-23H2,1-6H3;7-9,30-31H,1,3-5H2,2H3;9-12,24H,1,3-7H2,2H3;11-14H,2,4-9H2,1,3H3.

What are the key properties of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?

5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 2276.00 g/mol, XLogP of 25.47, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 158215943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).