4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol

C37H52O3 — CID 3015792

IUPAC4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C37H52O3/c1-14-15-37(25-19-28(34(5,6)7)31(38)16-22(25)2,26-20-29(35(8,9)10)32(39)17-23(26)3)27-21-30(36(11,12)13)33(40)18-24(27)4/h16-21,38-40H,14-15H2,1-13H3
InChIKeyFCDMUZZVRLCTLQ-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.76
Rot. Bonds5

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

4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol (PubChem CID 3015792) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol.

Molecular Properties

Compound Name4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol
PubChem CID3015792
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Name4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C37H52O3/c1-14-15-37(25-19-28(34(5,6)7)31(38)16-22(25)2,26-20-29(35(8,9)10)32(39)17-23(26)3)27-21-30(36(11,12)13)33(40)18-24(27)4/h16-21,38-40H,14-15H2,1-13H3
InChIKeyFCDMUZZVRLCTLQ-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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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol?
The IUPAC name of 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol (CID 3015792) is 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol.
What is the SMILES notation for 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol?
The canonical SMILES for 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol is CCCC(c1cc(C(C)(C)C)c(O)cc1C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol?
The InChIKey is FCDMUZZVRLCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O3/c1-14-15-37(25-19-28(34(5,6)7)31(38)16-22(25)2,26-20-29(35(8,9)10)32(39)17-23(26)3)27-21-30(36(11,12)13)33(40)18-24(27)4/h16-21,38-40H,14-15H2,1-13H3.
What are the key properties of 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol?
4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-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 4-[1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenol is sourced from PubChem (CID 3015792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).