4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol

C36H42O4 — CID 134238252

IUPAC4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol
SMILESCc1cc(CCC(CCc2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)c2cc(C)c(O)c(C)c2)ccc1O
InChIInChI=1S/C36H42O4/c1-21-14-28(8-9-32(21)37)10-12-36(30-17-24(4)34(39)25(5)18-30,31-19-26(6)35(40)27(7)20-31)13-11-29-15-22(2)33(38)23(3)16-29/h8-9,14-20,37-40H,10-13H2,1-7H3
InChIKeyJBPRPMIDWQKFOJ-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.22
Rot. Bonds8

About 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol

4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol (PubChem CID 134238252) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol
PubChem CID134238252
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Name4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol
SMILESCc1cc(CCC(CCc2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)c2cc(C)c(O)c(C)c2)ccc1O
InChIInChI=1S/C36H42O4/c1-21-14-28(8-9-32(21)37)10-12-36(30-17-24(4)34(39)25(5)18-30,31-19-26(6)35(40)27(7)20-31)13-11-29-15-22(2)33(38)23(3)16-29/h8-9,14-20,37-40H,10-13H2,1-7H3
InChIKeyJBPRPMIDWQKFOJ-UHFFFAOYSA-N
XLogP8.22
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol with MolForge

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Related Compounds

4-[3,5-bis(4-hydroxy-3,5-dimethylphenyl)-3-phenylpentyl]-2,6-dimethylphenol
CID 58676222
ethane;4-[1-(4-hydroxy-3-methylphenyl)-3,5-bis(4-hydroxyphenyl)pentan-3-yl]-2-methyl-6-sulfanylphenol
CID 145217054
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;2,6-dimethyl-4-[3,3,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 54154078
4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159058899
2-methyl-4-octadecylphenol
CID 3022311
4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
ethane;4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenol
CID 142882643
4-butyl-2-methylphenol
CID 10964856
2,4-bis[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 22925864
4-[[4-hydroxy-3-[(4-hydroxy-3-methylphenyl)methyl]-5-methylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 15965769
2,5-bis[4-(4-hydroxy-3,5-dimethylphenyl)-2-methylbutan-2-yl]benzene-1,4-diol
CID 59638972

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol?
The IUPAC name of 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol (CID 134238252) is 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol is Cc1cc(CCC(CCc2cc(C)c(O)c(C)c2)(c2cc(C)c(O)c(C)c2)c2cc(C)c(O)c(C)c2)ccc1O.
What is the InChIKey of 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol?
The InChIKey is JBPRPMIDWQKFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-21-14-28(8-9-32(21)37)10-12-36(30-17-24(4)34(39)25(5)18-30,31-19-26(6)35(40)27(7)20-31)13-11-29-15-22(2)33(38)23(3)16-29/h8-9,14-20,37-40H,10-13H2,1-7H3.
What are the key properties of 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol?
4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol has a molecular weight of 538.73 g/mol, XLogP of 8.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(4-hydroxy-3,5-dimethylphenyl)-5-(4-hydroxy-3-methylphenyl)pentyl]-2,6-dimethylphenol is sourced from PubChem (CID 134238252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).