tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C142H228F6O25 — CID 159854303

About tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 159854303) has the molecular formula C142H228F6O25 and a molecular weight of 2449.35 g/mol. Its IUPAC name is tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 159854303
• Molecular Formula: C142H228F6O25
• Molecular Weight: 2449.35 g/mol
• Exact Mass: 2447.65
• IUPAC Name: tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)c1ccc(O)cc1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/3C19H32O2.C16H26O4.C16H26O3.C14H20O4.C11H14F6O.C11H16O.C10H16O4.C7H14O2/c3*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-7(2,3)6(8)9-4/h3*13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;6-8,18H,1-5H2;5-8,12H,4H2,1-3H3;7H,4-6H2,1-3H3;5H2,1-4H3
• InChIKey: NQIDPPHIKHQDGK-UHFFFAOYSA-N
• XLogP: 31.64
• TPSA: 364.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.35
LogP ≤ 5	31.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 159854303) is tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)c1ccc(O)cc1.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is NQIDPPHIKHQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H32O2.C16H26O4.C16H26O3.C14H20O4.C11H14F6O.C11H16O.C10H16O4.C7H14O2/c3*1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-7(2,3)6(8)9-4/h3*13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;6-8,18H,1-5H2;5-8,12H,4H2,1-3H3;7H,4-6H2,1-3H3;5H2,1-4H3.

What are the key properties of tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2449.35 g/mol, XLogP of 31.64, 30 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)phenol;methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159854303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).