2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

C198H296F3NO37 — CID 161334829

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (PubChem CID 161334829) has the molecular formula C198H296F3NO37 and a molecular weight of 3339.51 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
• PubChem CID: 161334829
• Molecular Formula: C198H296F3NO37
• Molecular Weight: 3339.51 g/mol
• Exact Mass: 3337.13
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
• SMILES: CC1Cc2ccccc2C1C.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)c1ccccc1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(Cc2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OC1(CC)CCCCC1.CCC(C)C(=O)OCC(=O)OC(C)(C)C.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.O=C1OCC2C3CCC(C3)C12
• InChI: InChI=1S/C19H32O2.C18H26O2.C18H20O2.C15H19NO4.2C14H20O4.C14H20O2.C13H17F3O.C13H24O2.C12H22O2.C11H20O4.C11H14.C10H16O4.C9H12O2.C7H14O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-17(2,3)16(19)20-18(12-8-9-13-18)14-15-10-6-5-7-11-15;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-6-8(2)10(13)14-7-9(12)15-11(3,4)5;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;10-9-8-6-2-1-5(3-6)7(8)4-11-9;1-5-7(2,3)6(8)9-4/h13-15H,6-12H2,1-5H3;5-7,10-11H,4,8-9,12-14H2,1-3H3;5-13H,4H2,1-3H3;8-11H,4-6H2,1-3H3;2*7-11H,4-6H2,1-3H3;6-11H,5H2,1-4H3;5-9,17H,4H2,1-3H3;11H,4-10H2,1-3H3;5-9H2,1-4H3;8H,6-7H2,1-5H3;3-6,8-9H,7H2,1-2H3;7H,4-6H2,1-3H3;5-8H,1-4H2;5H2,1-4H3
• InChIKey: VLWUWASEAJZEME-UHFFFAOYSA-N
• XLogP: 43.48
• TPSA: 517.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 45
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3339.51
LogP ≤ 5	43.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (CID 161334829) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is CC1Cc2ccccc2C1C.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)c1ccccc1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(Cc2ccccc2)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OC1(CC)CCCCC1.CCC(C)C(=O)OCC(=O)OC(C)(C)C.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.O=C1OCC2C3CCC(C3)C12.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

The InChIKey is VLWUWASEAJZEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H26O2.C18H20O2.C15H19NO4.2C14H20O4.C14H20O2.C13H17F3O.C13H24O2.C12H22O2.C11H20O4.C11H14.C10H16O4.C9H12O2.C7H14O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-17(2,3)16(19)20-18(12-8-9-13-18)14-15-10-6-5-7-11-15;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-6-8(2)10(13)14-7-9(12)15-11(3,4)5;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;10-9-8-6-2-1-5(3-6)7(8)4-11-9;1-5-7(2,3)6(8)9-4/h13-15H,6-12H2,1-5H3;5-7,10-11H,4,8-9,12-14H2,1-3H3;5-13H,4H2,1-3H3;8-11H,4-6H2,1-3H3;2*7-11H,4-6H2,1-3H3;6-11H,5H2,1-4H3;5-9,17H,4H2,1-3H3;11H,4-10H2,1-3H3;5-9H2,1-4H3;8H,6-7H2,1-5H3;3-6,8-9H,7H2,1-2H3;7H,4-6H2,1-3H3;5-8H,1-4H2;5H2,1-4H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate has a molecular weight of 3339.51 g/mol, XLogP of 43.48, 45 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-indene;(1-ethylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161334829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).