2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate

C104H151F3O18 — CID 157133193

About 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate

2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate (PubChem CID 157133193) has the molecular formula C104H151F3O18 and a molecular weight of 1746.33 g/mol. Its IUPAC name is 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate.

Molecular Properties

• Compound Name: 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate
• PubChem CID: 157133193
• Molecular Formula: C104H151F3O18
• Molecular Weight: 1746.33 g/mol
• Exact Mass: 1745.09
• IUPAC Name: 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate
• SMILES: CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1.CCC(C)c1cccc(C(=O)OC2(C)CCCCC2)c1.CCC(C)c1cccc(C(=O)OC2(CC)CCCCC2)c1.CCC1(OC(=O)c2ccc(C(C)(CC)C(F)(F)F)cc2)CCCC1
• InChI: InChI=1S/C31H48O8.C19H25F3O2.C19H28O2.C18H26O2.C17H24O4/c1-6-29(2,3)28(35)37-12-11-36-26(33)23-9-7-8-10-24(23)27(34)38-19-25(32)39-30(4,5)31-16-20-13-21(17-31)15-22(14-20)18-31;1-4-17(3,19(20,21)22)15-10-8-14(9-11-15)16(23)24-18(5-2)12-6-7-13-18;1-4-15(3)16-10-9-11-17(14-16)18(20)21-19(5-2)12-7-6-8-13-19;1-4-14(2)15-9-8-10-16(13-15)17(19)20-18(3)11-6-5-7-12-18;1-6-12(2)13-7-9-14(10-8-13)16(19)20-11-15(18)21-17(3,4)5/h20-24H,6-19H2,1-5H3;8-11H,4-7,12-13H2,1-3H3;9-11,14-15H,4-8,12-13H2,1-3H3;8-10,13-14H,4-7,11-12H2,1-3H3;7-10,12H,6,11H2,1-5H3
• InChIKey: AJHSMFNWYNNHGF-UHFFFAOYSA-N
• XLogP: 25.44
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.33
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate?

The IUPAC name of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate (CID 157133193) is 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate.

What is the SMILES notation for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate?

The canonical SMILES for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate is CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1.CCC(C)c1cccc(C(=O)OC2(C)CCCCC2)c1.CCC(C)c1cccc(C(=O)OC2(CC)CCCCC2)c1.CCC1(OC(=O)c2ccc(C(C)(CC)C(F)(F)F)cc2)CCCC1.

What is the InChIKey of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate?

The InChIKey is AJHSMFNWYNNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O8.C19H25F3O2.C19H28O2.C18H26O2.C17H24O4/c1-6-29(2,3)28(35)37-12-11-36-26(33)23-9-7-8-10-24(23)27(34)38-19-25(32)39-30(4,5)31-16-20-13-21(17-31)15-22(14-20)18-31;1-4-17(3,19(20,21)22)15-10-8-14(9-11-15)16(23)24-18(5-2)12-6-7-13-18;1-4-15(3)16-10-9-11-17(14-16)18(20)21-19(5-2)12-7-6-8-13-19;1-4-14(2)15-9-8-10-16(13-15)17(19)20-18(3)11-6-5-7-12-18;1-6-12(2)13-7-9-14(10-8-13)16(19)20-11-15(18)21-17(3,4)5/h20-24H,6-19H2,1-5H3;8-11H,4-7,12-13H2,1-3H3;9-11,14-15H,4-8,12-13H2,1-3H3;8-10,13-14H,4-7,11-12H2,1-3H3;7-10,12H,6,11H2,1-5H3.

What are the key properties of 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate?

2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate has a molecular weight of 1746.33 g/mol, XLogP of 25.44, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] cyclohexane-1,2-dicarboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;(1-ethylcyclopentyl) 4-(1,1,1-trifluoro-2-methylbutan-2-yl)benzoate;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-butan-2-ylbenzoate is sourced from PubChem (CID 157133193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).