2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate

C108H154O16 — CID 157416147

IUPAC2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCC2)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)cc1
InChIInChI=1S/C24H34O2.C22H32O4.C22H30O2.C21H30O4.C19H28O4/c1-5-16(2)20-6-8-21(9-7-20)22(25)26-23(3,4)24-13-17-10-18(14-24)12-19(11-17)15-24;1-5-16(2)17-11-13-18(14-12-17)21(24)25-15-20(23)26-22(3,4)19-9-7-6-8-10-19;1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;1-5-15(2)16-10-12-17(13-11-16)20(23)24-14-19(22)25-21(3,4)18-8-6-7-9-18;1-8-13(2)14-9-11-15(12-10-14)16(20)22-19(6,7)17(21)23-18(3,4)5/h6-9,16-19H,5,10-15H2,1-4H3;11-14,16,19H,5-10,15H2,1-4H3;5-8,14-16,19-20H,4,9-13H2,1-3H3;10-13,15,18H,5-9,14H2,1-4H3;9-13H,8H2,1-7H3
InChIKeyBOWFYAQQLGTOAI-UHFFFAOYSA-N
MW1708.40 g/mol
LogP26.53
Rot. Bonds28

About 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate

2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate (PubChem CID 157416147) has the molecular formula C108H154O16 and a molecular weight of 1708.40 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
PubChem CID157416147
Molecular FormulaC108H154O16
Molecular Weight1708.40 g/mol
Exact Mass1707.12
IUPAC Name2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCC2)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)cc1
InChIInChI=1S/C24H34O2.C22H32O4.C22H30O2.C21H30O4.C19H28O4/c1-5-16(2)20-6-8-21(9-7-20)22(25)26-23(3,4)24-13-17-10-18(14-24)12-19(11-17)15-24;1-5-16(2)17-11-13-18(14-12-17)21(24)25-15-20(23)26-22(3,4)19-9-7-6-8-10-19;1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;1-5-15(2)16-10-12-17(13-11-16)20(23)24-14-19(22)25-21(3,4)18-8-6-7-9-18;1-8-13(2)14-9-11-15(12-10-14)16(20)22-19(6,7)17(21)23-18(3,4)5/h6-9,16-19H,5,10-15H2,1-4H3;11-14,16,19H,5-10,15H2,1-4H3;5-8,14-16,19-20H,4,9-13H2,1-3H3;10-13,15,18H,5-9,14H2,1-4H3;9-13H,8H2,1-7H3
InChIKeyBOWFYAQQLGTOAI-UHFFFAOYSA-N
XLogP26.53
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.40
LogP ≤ 526.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
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
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-(2-cyclopropylpropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 159544721
tert-butyl 3-butan-2-ylbenzoate;2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate;2-cyclopentylpropan-2-yl 3-butan-2-ylbenzoate;(1-ethylcyclohexyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 3-butan-2-ylbenzoate;2-methylbutan-2-yl 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 160673572
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
CID 159431768
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
CID 159179051
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
2-(1-adamantyl)propan-2-yl 2-methylpropanoate;bis(tert-butyl 2-methylpropanoate);bis(2-cyclohexylpropan-2-yl 2-methylpropanoate);ethane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate;(1-methylcyclohexyl) 2-methylpropanoate;(1-methylcyclopentyl) 2-methylpropanoate
CID 162196008
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate (CID 157416147) is 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OC(C)(C)C(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(C(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCC2)cc1.CCC(C)c1ccc(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate?
The InChIKey is BOWFYAQQLGTOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2.C22H32O4.C22H30O2.C21H30O4.C19H28O4/c1-5-16(2)20-6-8-21(9-7-20)22(25)26-23(3,4)24-13-17-10-18(14-24)12-19(11-17)15-24;1-5-16(2)17-11-13-18(14-12-17)21(24)25-15-20(23)26-22(3,4)19-9-7-6-8-10-19;1-4-14(2)17-5-7-18(8-6-17)21(23)24-22(3)19-10-15-9-16(12-19)13-20(22)11-15;1-5-15(2)16-10-12-17(13-11-16)20(23)24-14-19(22)25-21(3,4)18-8-6-7-9-18;1-8-13(2)14-9-11-15(12-10-14)16(20)22-19(6,7)17(21)23-18(3,4)5/h6-9,16-19H,5,10-15H2,1-4H3;11-14,16,19H,5-10,15H2,1-4H3;5-8,14-16,19-20H,4,9-13H2,1-3H3;10-13,15,18H,5-9,14H2,1-4H3;9-13H,8H2,1-7H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate?
2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate has a molecular weight of 1708.40 g/mol, XLogP of 26.53, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate is sourced from PubChem (CID 157416147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).