2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol

C32H50O4 — CID 59837202

IUPAC2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
SMILESCCCC(c1cc(CCCO)cc(C(C)(C)C)c1O)c1cc(CCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H50O4/c1-8-13-24(26-19-23(15-12-17-34)21-28(30(26)36)32(5,6)7)25-18-22(14-10-9-11-16-33)20-27(29(25)35)31(2,3)4/h18-21,24,33-36H,8-17H2,1-7H3
InChIKeyKOHYAEIATHSNGB-UHFFFAOYSA-N
MW498.75 g/mol
LogP7.25
Rot. Bonds12

About 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol

2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol (PubChem CID 59837202) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
PubChem CID59837202
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
SMILESCCCC(c1cc(CCCO)cc(C(C)(C)C)c1O)c1cc(CCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H50O4/c1-8-13-24(26-19-23(15-12-17-34)21-28(30(26)36)32(5,6)7)25-18-22(14-10-9-11-16-33)20-27(29(25)35)31(2,3)4/h18-21,24,33-36H,8-17H2,1-7H3
InChIKeyKOHYAEIATHSNGB-UHFFFAOYSA-N
XLogP7.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-2-[1-[5-(2-aminoethyl)-3-tert-butyl-2-hydroxyphenyl]butyl]-6-tert-butylphenol
CID 139990799
4-benzyl-2-[1-(5-benzyl-3-tert-butyl-2-hydroxyphenyl)butyl]-6-tert-butylphenol
CID 71368019
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol
CID 59653782
2-[cyclohexyl-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]ethyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]propyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol
CID 158460153
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-[1-(3-tert-butyl-2-hydroxy-5-methylphenyl)butyl]-4-methyl-6-prop-1-en-2-ylphenol
CID 89220492
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol
CID 58863005
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol?
The IUPAC name of 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol (CID 59837202) is 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol is CCCC(c1cc(CCCO)cc(C(C)(C)C)c1O)c1cc(CCCCCO)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol?
The InChIKey is KOHYAEIATHSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-8-13-24(26-19-23(15-12-17-34)21-28(30(26)36)32(5,6)7)25-18-22(14-10-9-11-16-33)20-27(29(25)35)31(2,3)4/h18-21,24,33-36H,8-17H2,1-7H3.
What are the key properties of 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol?
2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol has a molecular weight of 498.75 g/mol, XLogP of 7.25, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol is sourced from PubChem (CID 59837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).