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

C124H182O14 — CID 160673572

IUPACtert-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
SMILESCCC(C)c1ccc(C(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1cccc(C(=O)OC(C)(C)C)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)CC)c1.CCC(C)c1cccc(C(=O)OC2(C)CCCC2)c1.CCC(C)c1cccc(C(=O)OC2(CC)CCCC2)c1
InChIInChI=1S/C20H30O2.2C19H28O2.C18H26O2.C17H24O2.C16H24O2.C15H22O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18;1-5-14(2)15-9-8-10-16(13-15)18(20)21-19(3,4)17-11-6-7-12-17;1-4-15(3)16-9-11-17(12-10-16)18(20)21-19(5-2)13-7-6-8-14-19;1-4-14(3)15-9-8-10-16(13-15)17(19)20-18(5-2)11-6-7-12-18;1-4-13(2)14-8-7-9-15(12-14)16(18)19-17(3)10-5-6-11-17;1-6-12(3)13-9-8-10-14(11-13)15(17)18-16(4,5)7-2;1-6-11(2)12-8-7-9-13(10-12)14(16)17-15(3,4)5/h9-11,14-15,18H,5-8,12-13H2,1-4H3;8-10,13-14,17H,5-7,11-12H2,1-4H3;9-12,15H,4-8,13-14H2,1-3H3;8-10,13-14H,4-7,11-12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;8-12H,6-7H2,1-5H3;7-11H,6H2,1-5H3
InChIKeyRNFZBRXXYDOCGL-UHFFFAOYSA-N
MW1896.81 g/mol
LogP34.98
Rot. Bonds32

About 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

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 (PubChem CID 160673572) has the molecular formula C124H182O14 and a molecular weight of 1896.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160673572
Molecular FormulaC124H182O14
Molecular Weight1896.81 g/mol
Exact Mass1895.35
IUPAC Nametert-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
SMILESCCC(C)c1ccc(C(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1cccc(C(=O)OC(C)(C)C)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)CC)c1.CCC(C)c1cccc(C(=O)OC2(C)CCCC2)c1.CCC(C)c1cccc(C(=O)OC2(CC)CCCC2)c1
InChIInChI=1S/C20H30O2.2C19H28O2.C18H26O2.C17H24O2.C16H24O2.C15H22O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18;1-5-14(2)15-9-8-10-16(13-15)18(20)21-19(3,4)17-11-6-7-12-17;1-4-15(3)16-9-11-17(12-10-16)18(20)21-19(5-2)13-7-6-8-14-19;1-4-14(3)15-9-8-10-16(13-15)17(19)20-18(5-2)11-6-7-12-18;1-4-13(2)14-8-7-9-15(12-14)16(18)19-17(3)10-5-6-11-17;1-6-12(3)13-9-8-10-14(11-13)15(17)18-16(4,5)7-2;1-6-11(2)12-8-7-9-13(10-12)14(16)17-15(3,4)5/h9-11,14-15,18H,5-8,12-13H2,1-4H3;8-10,13-14,17H,5-7,11-12H2,1-4H3;9-12,15H,4-8,13-14H2,1-3H3;8-10,13-14H,4-7,11-12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;8-12H,6-7H2,1-5H3;7-11H,6H2,1-5H3
InChIKeyRNFZBRXXYDOCGL-UHFFFAOYSA-N
XLogP34.98
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.81
LogP ≤ 534.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
2-cyclohexylpropan-2-yl 1,2-dimethyl-2,3-dihydro-1H-indene-5-carboxylate;(1-ethylcyclohexyl) 3-butan-2-ylbenzoate;methane;(1-methylcyclohexyl) 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate;1-(4-methylphenyl)ethyl 2-methylbutanoate;1-(4-methylphenyl)propyl 2-methylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;1-phenylethyl 2-methylbutanoate
CID 159899299
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
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-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
CID 123675780
(4-butan-2-ylphenyl)methyl 3-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]benzoate
CID 71073729
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
bis(tert-butyl benzoate);fluoromethane;tris(3-methoxypropylsilane);bis((2-methyl-2-bicyclo[2.2.1]heptanyl) benzoate);bis(2-methylbutan-2-yl benzoate);(1-methylcyclohexyl) benzoate;bis((1-methylcyclopentyl) benzoate);propylsilane
CID 160721017
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
2-cyclohexylpropan-2-yl 2-(3-butan-2-ylphenoxy)acetate
CID 59409223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1ccc(C(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1cccc(C(=O)OC(C)(C)C)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)C2CCCCC2)c1.CCC(C)c1cccc(C(=O)OC(C)(C)CC)c1.CCC(C)c1cccc(C(=O)OC2(C)CCCC2)c1.CCC(C)c1cccc(C(=O)OC2(CC)CCCC2)c1.
What is the InChIKey of 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?
The InChIKey is RNFZBRXXYDOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2.2C19H28O2.C18H26O2.C17H24O2.C16H24O2.C15H22O2/c1-5-15(2)16-10-9-11-17(14-16)19(21)22-20(3,4)18-12-7-6-8-13-18;1-5-14(2)15-9-8-10-16(13-15)18(20)21-19(3,4)17-11-6-7-12-17;1-4-15(3)16-9-11-17(12-10-16)18(20)21-19(5-2)13-7-6-8-14-19;1-4-14(3)15-9-8-10-16(13-15)17(19)20-18(5-2)11-6-7-12-18;1-4-13(2)14-8-7-9-15(12-14)16(18)19-17(3)10-5-6-11-17;1-6-12(3)13-9-8-10-14(11-13)15(17)18-16(4,5)7-2;1-6-11(2)12-8-7-9-13(10-12)14(16)17-15(3,4)5/h9-11,14-15,18H,5-8,12-13H2,1-4H3;8-10,13-14,17H,5-7,11-12H2,1-4H3;9-12,15H,4-8,13-14H2,1-3H3;8-10,13-14H,4-7,11-12H2,1-3H3;7-9,12-13H,4-6,10-11H2,1-3H3;8-12H,6-7H2,1-5H3;7-11H,6H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1896.81 g/mol, XLogP of 34.98, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160673572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).