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)

C138H250O17 — CID 158878977

IUPAC1-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)
SMILESCCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/2C16H28O2.C16H30O2.3C14H28O2.C14H22.2C12H22O2.C10H14O/c2*1-7-14(2,3)13(17)18-12-10-11-8-9-16(12,6)15(11,4)5;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-8(2)9-4-6-10(11)7-5-9/h2*11-12H,7-10H2,1-6H3;12-13H,7-11H2,1-6H3;3*12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;2*10H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyJCUJFMGVEYZNTM-UHFFFAOYSA-N
MW2181.50 g/mol
LogP39.48
Rot. Bonds43

About 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)

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) (PubChem CID 158878977) has the molecular formula C138H250O17 and a molecular weight of 2181.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID158878977
Molecular FormulaC138H250O17
Molecular Weight2181.50 g/mol
Exact Mass2179.87
IUPAC Name1-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)
SMILESCCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/2C16H28O2.C16H30O2.3C14H28O2.C14H22.2C12H22O2.C10H14O/c2*1-7-14(2,3)13(17)18-12-10-11-8-9-16(12,6)15(11,4)5;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-8(2)9-4-6-10(11)7-5-9/h2*11-12H,7-10H2,1-6H3;12-13H,7-11H2,1-6H3;3*12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;2*10H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyJCUJFMGVEYZNTM-UHFFFAOYSA-N
XLogP39.48
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.50
LogP ≤ 539.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Launch Full Analysis

Related Compounds

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
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 21339948
1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 158561910
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 160693563
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 159816854
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158125303
2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1CCC(C(C)(C)C)CC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(O)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)C(C)(C)CC.
What is the InChIKey of 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)?
The InChIKey is JCUJFMGVEYZNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H28O2.C16H30O2.3C14H28O2.C14H22.2C12H22O2.C10H14O/c2*1-7-14(2,3)13(17)18-12-10-11-8-9-16(12,6)15(11,4)5;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;3*1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-8(2)9-4-6-10(11)7-5-9/h2*11-12H,7-10H2,1-6H3;12-13H,7-11H2,1-6H3;3*12H,6-11H2,1-5H3;7-11H,6H2,1-5H3;2*10H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 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)?
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) has a molecular weight of 2181.50 g/mol, XLogP of 39.48, 43 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158878977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).