bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane

C93H145F12NO27Si — CID 161123975

About bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane

bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane (PubChem CID 161123975) has the molecular formula C93H145F12NO27Si and a molecular weight of 1965.22 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane
• PubChem CID: 161123975
• Molecular Formula: C93H145F12NO27Si
• Molecular Weight: 1965.22 g/mol
• Exact Mass: 1963.96
• IUPAC Name: bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane
• SMILES: CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(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)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.CCC(C)C[Si](C)(C)C.N#CC1CC2CCC1C2
• InChI: InChI=1S/C18H22F12O4.C16H26O4.2C15H22O7.C8H11N.C8H20Si.C7H14O2.C6H8O3/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;9-5-8-4-6-1-2-7(8)3-6;1-6-8(2)7-9(3,4)5;1-5-7(2,3)6(8)9-4;1-3-4(2)6(8)9-5(3)7/h8-10,32-33H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;2*7-10,12H,6H2,1-5H3;6-8H,1-4H2;8H,6-7H2,1-5H3;5H2,1-4H3;3-4H,1-2H3/t;;2*7-,8-,9-,10+,12+;;;;/m..00..../s1
• InChIKey: ULHUDCWPWSHRAX-PPJRETNNSA-N
• XLogP: 17.15
• TPSA: 387.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.22
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane?

The IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane (CID 161123975) is bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane.

What is the SMILES notation for bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane?

The canonical SMILES for bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane is CC1C(=O)OC(=O)C1C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(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)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.CCC(C)C[Si](C)(C)C.N#CC1CC2CCC1C2.

What is the InChIKey of bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane?

The InChIKey is ULHUDCWPWSHRAX-PPJRETNNSA-N. The full InChI is InChI=1S/C18H22F12O4.C16H26O4.2C15H22O7.C8H11N.C8H20Si.C7H14O2.C6H8O3/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;2*1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;9-5-8-4-6-1-2-7(8)3-6;1-6-8(2)7-9(3,4)5;1-5-7(2,3)6(8)9-4;1-3-4(2)6(8)9-5(3)7/h8-10,32-33H,4-7H2,1-3H3;11,18-19H,4-10H2,1-3H3;2*7-10,12H,6H2,1-5H3;6-8H,1-4H2;8H,6-7H2,1-5H3;5H2,1-4H3;3-4H,1-2H3/t;;2*7-,8-,9-,10+,12+;;;;/m..00..../s1.

What are the key properties of bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane?

bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane has a molecular weight of 1965.22 g/mol, XLogP of 17.15, 19 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane-2-carbonitrile;[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;3,4-dimethyloxolane-2,5-dione;bis([(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate);methyl 2,2-dimethylbutanoate;trimethyl(2-methylbutyl)silane is sourced from PubChem (CID 161123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).