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

C69H90O7 — CID 175213832

IUPACbis[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
SMILESCCCCc1cc(C(C)(C)C)c(O)cc1C.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.C15H24O/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;1-6-7-8-12-10-13(15(3,4)5)14(16)9-11(12)2/h17-28,55-56H,29-30H2,1-16H3;9-10,16H,6-8H2,1-5H3
InChIKeyUSVIMSSVGPHYBJ-UHFFFAOYSA-N
MW1031.47 g/mol
LogP17.48
Rot. Bonds11

About 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

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 (PubChem CID 175213832) has the molecular formula C69H90O7 and a molecular weight of 1031.47 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;4-butyl-2-tert-butyl-5-methylphenol.

Molecular Properties

Compound Namebis[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
PubChem CID175213832
Molecular FormulaC69H90O7
Molecular Weight1031.47 g/mol
Exact Mass1030.67
IUPAC Namebis[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
SMILESCCCCc1cc(C(C)(C)C)c(O)cc1C.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.C15H24O/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;1-6-7-8-12-10-13(15(3,4)5)14(16)9-11(12)2/h17-28,55-56H,29-30H2,1-16H3;9-10,16H,6-8H2,1-5H3
InChIKeyUSVIMSSVGPHYBJ-UHFFFAOYSA-N
XLogP17.48
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.47
LogP ≤ 517.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;(3-tert-butyl-4-hydroxyphenyl) butanoate
CID 159225823
[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
CID 139664089
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-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 139625942
[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
(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 151109024
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol;2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 165107647
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367

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;4-butyl-2-tert-butyl-5-methylphenol?
The IUPAC name of 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) is 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.
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;4-butyl-2-tert-butyl-5-methylphenol?
The canonical SMILES for 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 is CCCCc1cc(C(C)(C)C)c(O)cc1C.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;4-butyl-2-tert-butyl-5-methylphenol?
The InChIKey is USVIMSSVGPHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O6.C15H24O/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;1-6-7-8-12-10-13(15(3,4)5)14(16)9-11(12)2/h17-28,55-56H,29-30H2,1-16H3;9-10,16H,6-8H2,1-5H3.
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;4-butyl-2-tert-butyl-5-methylphenol?
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 has a molecular weight of 1031.47 g/mol, XLogP of 17.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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;4-butyl-2-tert-butyl-5-methylphenol is sourced from PubChem (CID 175213832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).