1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane

C119H156F42O13 — CID 91065943

About 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane

1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane (PubChem CID 91065943) has the molecular formula C119H156F42O13 and a molecular weight of 2592.46 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane.

Molecular Properties

• Compound Name: 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane
• PubChem CID: 91065943
• Molecular Formula: C119H156F42O13
• Molecular Weight: 2592.46 g/mol
• Exact Mass: 2591.09
• IUPAC Name: 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane
• SMILES: CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
• InChI: InChI=1S/C31H42F6O4.C30H33F21O3.C30H42F6O4.C28H39F9O2/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28;1-12-13-8-14(10-21(3,25(34,35)36)26(37,38)39)17(9-13)18(12)11-20(2,24(31,32)33)19(52)54-23(29(46,47)48,30(49,50)51)16-6-4-15(5-7-16)22(53,27(40,41)42)28(43,44)45;1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16;1-14-18-7-19(12-24(3,27(32,33)34)28(35,36)37)20(8-18)21(14)13-23(2,26(29,30)31)22(39-38)25-9-15-4-16(10-25)6-17(5-15)11-25/h17-23H,4-16H2,1-3H3;12-18,53H,4-11H2,1-3H3;15-22H,7-14H2,1-6H3;14-22,38H,4-13H2,1-3H3
• InChIKey: DQDVJRDVOUXJJI-UHFFFAOYSA-N
• XLogP: 36.95
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.46
LogP ≤ 5	36.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane?

The IUPAC name of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane (CID 91065943) is 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane.

What is the SMILES notation for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane?

The canonical SMILES for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane is CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.CC1C2CC(CC(C)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.

What is the InChIKey of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane?

The InChIKey is DQDVJRDVOUXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F6O4.C30H33F21O3.C30H42F6O4.C28H39F9O2/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28;1-12-13-8-14(10-21(3,25(34,35)36)26(37,38)39)17(9-13)18(12)11-20(2,24(31,32)33)19(52)54-23(29(46,47)48,30(49,50)51)16-6-4-15(5-7-16)22(53,27(40,41)42)28(43,44)45;1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16;1-14-18-7-19(12-24(3,27(32,33)34)28(35,36)37)20(8-18)21(14)13-23(2,26(29,30)31)22(39-38)25-9-15-4-16(10-25)6-17(5-15)11-25/h17-23H,4-16H2,1-3H3;12-18,53H,4-11H2,1-3H3;15-22H,7-14H2,1-6H3;14-22,38H,4-13H2,1-3H3.

What are the key properties of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane?

1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane has a molecular weight of 2592.46 g/mol, XLogP of 36.95, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;1-[3,3,3-trifluoro-1-hydroperoxy-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propyl]adamantane is sourced from PubChem (CID 91065943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).