1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate

C104H188O12 — CID 159524180

IUPAC1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)C.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H40O2.C20H32O2.C16H30O2.C13H20.C12H22O2.C12H24O2.C10H20O2/c1-11-21(9,10)18(22)23-17-12-14(2)15(19(3,4)5)13-16(17)20(6,7)8;1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-5-11(4)13-8-6-12(7-9-13)10(2)3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-6-10(4,5)9(11)12-7-8(2)3/h14-17H,11-13H2,1-10H3;11-13H,10H2,1-9H3;12-13H,7-11H2,1-6H3;6-11H,5H2,1-4H3;10H,4-9H2,1-3H3;9H,8H2,1-7H3;8H,6-7H2,1-5H3
InChIKeyMCEJLSBCADADMW-UHFFFAOYSA-N
MW1630.64 g/mol
LogP29.93
Rot. Bonds22

About 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate

1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate (PubChem CID 159524180) has the molecular formula C104H188O12 and a molecular weight of 1630.64 g/mol. Its IUPAC name is 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate
PubChem CID159524180
Molecular FormulaC104H188O12
Molecular Weight1630.64 g/mol
Exact Mass1629.41
IUPAC Name1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)C.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H40O2.C20H32O2.C16H30O2.C13H20.C12H22O2.C12H24O2.C10H20O2/c1-11-21(9,10)18(22)23-17-12-14(2)15(19(3,4)5)13-16(17)20(6,7)8;1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-5-11(4)13-8-6-12(7-9-13)10(2)3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-6-10(4,5)9(11)12-7-8(2)3/h14-17H,11-13H2,1-10H3;11-13H,10H2,1-9H3;12-13H,7-11H2,1-6H3;6-11H,5H2,1-4H3;10H,4-9H2,1-3H3;9H,8H2,1-7H3;8H,6-7H2,1-5H3
InChIKeyMCEJLSBCADADMW-UHFFFAOYSA-N
XLogP29.93
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.64
LogP ≤ 529.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 161130899
bis((2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate);[4-tert-butyl-2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-tert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(2,4-ditert-butylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylcyclohexyl) 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[2,6-di(propan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(2,4,6-tritert-butylcyclohexyl) 2,2-dimethylbutanoate;[4-(2,3,3-trimethylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 158915797
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
(2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate
CID 162136911
1-butan-2-yl-4-tert-butylbenzene;4-butan-2-ylphenol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;bis(cyclohexyl 2,2-dimethylbutanoate);tris(2-ethylhexyl 2,2-dimethylbutanoate);bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate)
CID 158878977
butan-2-ylbenzene;1-butan-2-yl-4-methylbenzene;(2,6-ditert-butyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bis(2-methylpropyl 2,2-dimethylbutanoate);propan-2-yl 2,2-dimethylbutanoate;2,2,4-trimethylpentan-3-yl 2,2-dimethylbutanoate
CID 159480153
bis(butan-2-ylbenzene);bis(4-butan-2-ylphenol);1-cyclohexyloxyethyl 2,2-dimethylbutanoate;(7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl) 2,2-dimethylbutanoate
CID 162221811
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948192
butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
CID 158258316
(2,4-ditert-butyl-5-methylcyclohexyl) 2-ethyl-2,3-dimethylpentanoate
CID 144704863

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate (CID 159524180) is 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(C)(C)C.CCC(C)(C)C(=O)OC1CC(C)C(C(C)(C)C)CC1C(C)(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)C.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate?
The InChIKey is MCEJLSBCADADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C20H32O2.C16H30O2.C13H20.C12H22O2.C12H24O2.C10H20O2/c1-11-21(9,10)18(22)23-17-12-14(2)15(19(3,4)5)13-16(17)20(6,7)8;1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-5-11(4)13-8-6-12(7-9-13)10(2)3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-8-12(6,7)10(13)14-9(2)11(3,4)5;1-6-10(4,5)9(11)12-7-8(2)3/h14-17H,11-13H2,1-10H3;11-13H,10H2,1-9H3;12-13H,7-11H2,1-6H3;6-11H,5H2,1-4H3;10H,4-9H2,1-3H3;9H,8H2,1-7H3;8H,6-7H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate?
1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate has a molecular weight of 1630.64 g/mol, XLogP of 29.93, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-propan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;(2,4-ditert-butyl-5-methylcyclohexyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;3,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;2-methylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159524180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).