2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol

C28H42O2 — CID 139631784

IUPAC2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
SMILESCCCC(CC)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C28H42O2/c1-11-13-28(12-2,20-16-22(26(5,6)7)24(29)14-18(20)3)21-17-23(27(8,9)10)25(30)15-19(21)4/h14-17,29-30H,11-13H2,1-10H3
InChIKeyIYQSNUFDAGQUGQ-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.81
Rot. Bonds5

About 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol

2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol (PubChem CID 139631784) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
PubChem CID139631784
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
SMILESCCCC(CC)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C28H42O2/c1-11-13-28(12-2,20-16-22(26(5,6)7)24(29)14-18(20)3)21-17-23(27(8,9)10)25(30)15-19(21)4/h14-17,29-30H,11-13H2,1-10H3
InChIKeyIYQSNUFDAGQUGQ-UHFFFAOYSA-N
XLogP7.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
CID 57198383
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
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-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde
CID 57304857
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
CID 159514042
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
4-[4-hydroxy-2-methyl-5-(2-methylpentan-2-yl)phenyl]sulfanyl-5-methyl-2-(2-methylpentan-2-yl)phenol
CID 71344374
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol (CID 139631784) is 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol is CCCC(CC)(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-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol?
The InChIKey is IYQSNUFDAGQUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2/c1-11-13-28(12-2,20-16-22(26(5,6)7)24(29)14-18(20)3)21-17-23(27(8,9)10)25(30)15-19(21)4/h14-17,29-30H,11-13H2,1-10H3.
What are the key properties of 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol?
2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol has a molecular weight of 410.64 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol is sourced from PubChem (CID 139631784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).