3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol

C37H52O3 — CID 18406278

IUPAC3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol
SMILESCCCC(c1ccc(C)c(O)c1C(C)(C)C)(c1ccc(C)c(O)c1C(C)(C)C)c1ccc(C)c(O)c1C(C)(C)C
InChIInChI=1S/C37H52O3/c1-14-21-37(25-18-15-22(2)31(38)28(25)34(5,6)7,26-19-16-23(3)32(39)29(26)35(8,9)10)27-20-17-24(4)33(40)30(27)36(11,12)13/h15-20,38-40H,14,21H2,1-13H3
InChIKeyUVCMZTXDLZSYCY-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.76
Rot. Bonds5

About 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol

3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol (PubChem CID 18406278) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol.

Molecular Properties

Compound Name3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol
PubChem CID18406278
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Name3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol
SMILESCCCC(c1ccc(C)c(O)c1C(C)(C)C)(c1ccc(C)c(O)c1C(C)(C)C)c1ccc(C)c(O)c1C(C)(C)C
InChIInChI=1S/C37H52O3/c1-14-21-37(25-18-15-22(2)31(38)28(25)34(5,6)7,26-19-16-23(3)32(39)29(26)35(8,9)10)27-20-17-24(4)33(40)30(27)36(11,12)13/h15-20,38-40H,14,21H2,1-13H3
InChIKeyUVCMZTXDLZSYCY-UHFFFAOYSA-N
XLogP9.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.76
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

6-butyl-2-tert-butyl-3-methylphenol
CID 154177519
2-(1-hydroxy-2-methylpropan-2-yl)-3,6-dimethylphenol
CID 117284763
2,3-ditert-butyl-6-octylphenol
CID 101292747
3-(2-aminopropan-2-yl)-6-methylbenzene-1,2-diol
CID 117278739
2-hydroxy-6-methyl-3-(2-phenylpentan-2-yl)benzoic acid
CID 14883392
2,3-ditert-butyl-6-(chloromethyl)phenol
CID 141290648
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-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
CID 139749060
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
2,3-ditert-butyl-6-sulfanylphenol
CID 19391852
CID 174136543
CID 174136543
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol?
The IUPAC name of 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol (CID 18406278) is 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol.
What is the SMILES notation for 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol?
The canonical SMILES for 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol is CCCC(c1ccc(C)c(O)c1C(C)(C)C)(c1ccc(C)c(O)c1C(C)(C)C)c1ccc(C)c(O)c1C(C)(C)C.
What is the InChIKey of 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol?
The InChIKey is UVCMZTXDLZSYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O3/c1-14-21-37(25-18-15-22(2)31(38)28(25)34(5,6)7,26-19-16-23(3)32(39)29(26)35(8,9)10)27-20-17-24(4)33(40)30(27)36(11,12)13/h15-20,38-40H,14,21H2,1-13H3.
What are the key properties of 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol?
3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol has a molecular weight of 544.82 g/mol, XLogP of 9.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(2-tert-butyl-3-hydroxy-4-methylphenyl)butyl]-2-tert-butyl-6-methylphenol is sourced from PubChem (CID 18406278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).