[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate

C136H239F5O24 — CID 157466983

About [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate

[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 157466983) has the molecular formula C136H239F5O24 and a molecular weight of 2353.37 g/mol. Its IUPAC name is [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 157466983
• Molecular Formula: C136H239F5O24
• Molecular Weight: 2353.37 g/mol
• Exact Mass: 2351.74
• IUPAC Name: [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate
• SMILES: CC1C2CC(C(=O)OCOC3CCCCC3)C(C2)C1C.CCC(C)(C)C(=O)OC(C)OCC(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(C)C)OCCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC(C)C)C(C)C.CCC(C)(C)C(=O)OC(OC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC1CC2CCCC(C)C2O1
• InChI: InChI=1S/C24H42O3.C19H34O3.C19H36O3.C18H30O3.C17H28O3.C15H26O3.C13H26O3.C11H17F5O3/c1-7-23(5,6)21(25)27-20(16-22(2,3)4)26-9-8-24-13-17-10-18(14-24)12-19(11-17)15-24;1-4-19(2,3)18(20)22-17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16;1-7-19(5,6)16(20)22-17(18(2,3)4)21-14-13-15-11-9-8-10-12-15;1-5-17(2,3)15(19)21-16(20-4)18-9-12-6-13(10-18)8-14(7-12)11-18;1-11-12(2)15-8-13(11)9-16(15)17(18)20-10-19-14-6-4-3-5-7-14;1-5-15(3,4)14(16)18-12-9-11-8-6-7-10(2)13(11)17-12;1-8-13(6,7)12(14)16-11(9(2)3)15-10(4)5;1-5-9(3,4)8(17)19-7(2)18-6-10(12,13)11(14,15)16/h17-20H,7-16H2,1-6H3;15-17H,4-14H2,1-3H3;15,17H,7-14H2,1-6H3;12-14,16H,5-11H2,1-4H3;11-16H,3-10H2,1-2H3;10-13H,5-9H2,1-4H3;9-11H,8H2,1-7H3;7H,5-6H2,1-4H3
• InChIKey: BUPCPSUFCRDVCX-UHFFFAOYSA-N
• XLogP: 35.23
• TPSA: 284.24 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2353.37
LogP ≤ 5	35.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate (CID 157466983) is [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate is CC1C2CC(C(=O)OCOC3CCCCC3)C(C2)C1C.CCC(C)(C)C(=O)OC(C)OCC(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC(CC(C)(C)C)OCCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC(C)C)C(C)C.CCC(C)(C)C(=O)OC(OC)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(OC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC1CC2CCCC(C)C2O1.

What is the InChIKey of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is BUPCPSUFCRDVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3.C19H34O3.C19H36O3.C18H30O3.C17H28O3.C15H26O3.C13H26O3.C11H17F5O3/c1-7-23(5,6)21(25)27-20(16-22(2,3)4)26-9-8-24-13-17-10-18(14-24)12-19(11-17)15-24;1-4-19(2,3)18(20)22-17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16;1-7-19(5,6)16(20)22-17(18(2,3)4)21-14-13-15-11-9-8-10-12-15;1-5-17(2,3)15(19)21-16(20-4)18-9-12-6-13(10-18)8-14(7-12)11-18;1-11-12(2)15-8-13(11)9-16(15)17(18)20-10-19-14-6-4-3-5-7-14;1-5-15(3,4)14(16)18-12-9-11-8-6-7-10(2)13(11)17-12;1-8-13(6,7)12(14)16-11(9(2)3)15-10(4)5;1-5-9(3,4)8(17)19-7(2)18-6-10(12,13)11(14,15)16/h17-20H,7-16H2,1-6H3;15-17H,4-14H2,1-3H3;15,17H,7-14H2,1-6H3;12-14,16H,5-11H2,1-4H3;11-16H,3-10H2,1-2H3;10-13H,5-9H2,1-4H3;9-11H,8H2,1-7H3;7H,5-6H2,1-4H3.

What are the key properties of [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate?

[1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 2353.37 g/mol, XLogP of 35.23, 45 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(1-adamantyl)ethoxy]-3,3-dimethylbutyl] 2,2-dimethylbutanoate;[1-adamantyl(methoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;[1-(2-cyclohexylethoxy)-2,2-dimethylpropyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate;(2-methyl-1-propan-2-yloxypropyl) 2,2-dimethylbutanoate;1-(2,2,3,3,3-pentafluoropropoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157466983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).