bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate

C68H86O9 — CID 159225823

IUPACbis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OC(=O)c2ccc(C(=O)Oc3c(Cc4cc(C)cc(C(C)(C)C)c4O)cc(C)cc3C(C)(C)C)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H66O6.C14H20O3/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10;1-5-6-13(16)17-10-7-8-12(15)11(9-10)14(2,3)4/h17-28,55-56H,29-30H2,1-16H3;7-9,15H,5-6H2,1-4H3
InChIKeyKSGSWMTXBQXYEC-UHFFFAOYSA-N
MW1047.43 g/mol
LogP16.54
Rot. Bonds11

About bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate

bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate (PubChem CID 159225823) has the molecular formula C68H86O9 and a molecular weight of 1047.43 g/mol. Its IUPAC name is bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate.

Molecular Properties

Compound Namebis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate
PubChem CID159225823
Molecular FormulaC68H86O9
Molecular Weight1047.43 g/mol
Exact Mass1046.63
IUPAC Namebis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OC(=O)c2ccc(C(=O)Oc3c(Cc4cc(C)cc(C(C)(C)C)c4O)cc(C)cc3C(C)(C)C)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H66O6.C14H20O3/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10;1-5-6-13(16)17-10-7-8-12(15)11(9-10)14(2,3)4/h17-28,55-56H,29-30H2,1-16H3;7-9,15H,5-6H2,1-4H3
InChIKeyKSGSWMTXBQXYEC-UHFFFAOYSA-N
XLogP16.54
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.43
LogP ≤ 516.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;4-butyl-2-tert-butyl-5-methylphenol
CID 175213832
2-[(2-but-1-en-2-yloxy-3-tert-butyl-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenol
CID 22974767
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243
2-[[2-[[4,6-bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenoxy]-1,3,5-triazin-2-yl]oxy]-3-tert-butyl-5-methylphenyl]methyl]-6-tert-butyl-4-methylphenol
CID 20556676
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
2-tert-butyl-4-methoxyphenol;2-tert-butyl-4-methyl-6-(2-methylpropyl)phenol
CID 163490839
[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
CID 139664089
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
[4-[(3-tert-butyl-4-hydroxyphenyl)diazenyl]phenyl] pentanoate
CID 136634779
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075

Frequently Asked Questions

What is the IUPAC name of bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate?
The IUPAC name of bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate (CID 159225823) is bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate.
What is the SMILES notation for bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate?
The canonical SMILES for bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate is CCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1.Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OC(=O)c2ccc(C(=O)Oc3c(Cc4cc(C)cc(C(C)(C)C)c4O)cc(C)cc3C(C)(C)C)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate?
The InChIKey is KSGSWMTXBQXYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O6.C14H20O3/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10;1-5-6-13(16)17-10-7-8-12(15)11(9-10)14(2,3)4/h17-28,55-56H,29-30H2,1-16H3;7-9,15H,5-6H2,1-4H3.
What are the key properties of bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate?
bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate has a molecular weight of 1047.43 g/mol, XLogP of 16.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;(3-tert-butyl-4-hydroxyphenyl) butanoate is sourced from PubChem (CID 159225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).