(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C127H203F9O29 — CID 162262259

About (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 162262259) has the molecular formula C127H203F9O29 and a molecular weight of 2364.97 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 162262259
• Molecular Formula: C127H203F9O29
• Molecular Weight: 2364.97 g/mol
• Exact Mass: 2363.43
• IUPAC Name: (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C18H25F9O4.C16H22O6.C15H22O4.2C15H24O3.C13H24O2.2C12H22O2.C11H18O3/c1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;2*1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12/h9-11,29-30H,5-8H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;8-12H,4-7H2,1-3H3;2*10-12,17H,3-9H2,1-2H3;5-10H2,1-4H3;2*5-9H2,1-4H3;9H,4-7H2,1-3H3
• InChIKey: ZZKJACORMYMUTC-UHFFFAOYSA-N
• XLogP: 26.23
• TPSA: 413.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.97
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 162262259) is (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21.CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is ZZKJACORMYMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C16H22O6.C15H22O4.2C15H24O3.C13H24O2.2C12H22O2.C11H18O3/c1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;2*1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12/h9-11,29-30H,5-8H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;8-12H,4-7H2,1-3H3;2*10-12,17H,3-9H2,1-2H3;5-10H2,1-4H3;2*5-9H2,1-4H3;9H,4-7H2,1-3H3.

What are the key properties of (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 2364.97 g/mol, XLogP of 26.23, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2-methylbutanoate);bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);(2-oxocyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162262259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).