2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol

C40H58O3 — CID 57198383

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
SMILESCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C40H58O3/c1-16-17-40(27-22-29(36(4,5)6)33(41)18-24(27)2,28-23-30(37(7,8)9)34(42)19-25(28)3)26-20-31(38(10,11)12)35(43)32(21-26)39(13,14)15/h18-23,41-43H,16-17H2,1-15H3
InChIKeyKGWOOILXOSVPGZ-UHFFFAOYSA-N
MW586.90 g/mol
LogP10.74
Rot. Bonds5

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol (PubChem CID 57198383) has the molecular formula C40H58O3 and a molecular weight of 586.90 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
PubChem CID57198383
Molecular FormulaC40H58O3
Molecular Weight586.90 g/mol
Exact Mass586.44
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
SMILESCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C40H58O3/c1-16-17-40(27-22-29(36(4,5)6)33(41)18-24(27)2,28-23-30(37(7,8)9)34(42)19-25(28)3)26-20-31(38(10,11)12)35(43)32(21-26)39(13,14)15/h18-23,41-43H,16-17H2,1-15H3
InChIKeyKGWOOILXOSVPGZ-UHFFFAOYSA-N
XLogP10.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
CID 139631784
2,4-ditert-butyl-5-methylphenol
CID 10346
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
CID 135046337
CID 135046337
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol (CID 57198383) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol is CCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol?
The InChIKey is KGWOOILXOSVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O3/c1-16-17-40(27-22-29(36(4,5)6)33(41)18-24(27)2,28-23-30(37(7,8)9)34(42)19-25(28)3)26-20-31(38(10,11)12)35(43)32(21-26)39(13,14)15/h18-23,41-43H,16-17H2,1-15H3.
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol has a molecular weight of 586.90 g/mol, XLogP of 10.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol is sourced from PubChem (CID 57198383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).