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

C69H108O8 — CID 162221811

IUPACbis(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
SMILESCCC(C)(C)C(=O)OC(C)OC1CCCCC1.CCC(C)(C)C(=O)OC1CC2CCCC(C)C2O1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C15H26O3.C14H26O3.2C10H14O.2C10H14/c1-5-15(3,4)14(16)18-12-9-11-8-6-7-10(2)13(11)17-12;1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10/h10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3
InChIKeyZUFMBTZDFQIDGP-UHFFFAOYSA-N
MW1065.62 g/mol
LogP19.39
Rot. Bonds16

About 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

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 (PubChem CID 162221811) has the molecular formula C69H108O8 and a molecular weight of 1065.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID162221811
Molecular FormulaC69H108O8
Molecular Weight1065.62 g/mol
Exact Mass1064.80
IUPAC Namebis(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
SMILESCCC(C)(C)C(=O)OC(C)OC1CCCCC1.CCC(C)(C)C(=O)OC1CC2CCCC(C)C2O1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C15H26O3.C14H26O3.2C10H14O.2C10H14/c1-5-15(3,4)14(16)18-12-9-11-8-6-7-10(2)13(11)17-12;1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10/h10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3
InChIKeyZUFMBTZDFQIDGP-UHFFFAOYSA-N
XLogP19.39
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.62
LogP ≤ 519.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
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
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxocyclopentyl) 2,2-dimethylbutanoate
CID 163495011
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
tris(4-butan-2-ylphenol);(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate)
CID 159465704
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC(C)OC1CCCCC1.CCC(C)(C)C(=O)OC1CC2CCCC(C)C2O1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZUFMBTZDFQIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3.C14H26O3.2C10H14O.2C10H14/c1-5-15(3,4)14(16)18-12-9-11-8-6-7-10(2)13(11)17-12;1-5-14(3,4)13(15)17-11(2)16-12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-9(2)10-7-5-4-6-8-10/h10-13H,5-9H2,1-4H3;11-12H,5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;2*4-9H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1065.62 g/mol, XLogP of 19.39, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162221811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).