bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate

C83H124O10 — CID 162031182

IUPACbis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(CC)c1ccccc1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1
InChIInChI=1S/C17H24O2.C16H24O2.2C15H24O2.2C10H14O/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-6-15(3,4)14(17)18-16(5,7-2)13-11-9-8-10-12-13;2*1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-7,10-11H,4,8-9,12-13H2,1-3H3;8-12H,6-7H2,1-5H3;2*7-12,15H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3
InChIKeyYWASGOFGWOWVDV-UHFFFAOYSA-N
MW1281.89 g/mol
LogP22.95
Rot. Bonds25

About bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate

bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 162031182) has the molecular formula C83H124O10 and a molecular weight of 1281.89 g/mol. Its IUPAC name is bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID162031182
Molecular FormulaC83H124O10
Molecular Weight1281.89 g/mol
Exact Mass1280.92
IUPAC Namebis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(CC)c1ccccc1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1
InChIInChI=1S/C17H24O2.C16H24O2.2C15H24O2.2C10H14O/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-6-15(3,4)14(17)18-16(5,7-2)13-11-9-8-10-12-13;2*1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-7,10-11H,4,8-9,12-13H2,1-3H3;8-12H,6-7H2,1-5H3;2*7-12,15H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3
InChIKeyYWASGOFGWOWVDV-UHFFFAOYSA-N
XLogP22.95
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.89
LogP ≤ 522.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;methane
CID 162050346
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 160559299
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 162237214
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-phenylcyclohexyl) butanedioate
CID 156625608
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057
tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate
CID 160538290
1-adamantyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 161085549

Frequently Asked Questions

What is the IUPAC name of bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate (CID 162031182) is bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(CC)c1ccccc1.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1.
What is the InChIKey of bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is YWASGOFGWOWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C16H24O2.2C15H24O2.2C10H14O/c1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-6-15(3,4)14(17)18-16(5,7-2)13-11-9-8-10-12-13;2*1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-7,10-11H,4,8-9,12-13H2,1-3H3;8-12H,6-7H2,1-5H3;2*7-12,15H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3.
What are the key properties of bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1281.89 g/mol, XLogP of 22.95, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162031182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).