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

C26H30O3 — CID 166059112

IUPAC3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2Cc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C26H30O3/c1-14-7-20(8-15(2)24(14)27)12-22-11-18(5)26(29)19(6)23(22)13-21-9-16(3)25(28)17(4)10-21/h7-11,27-29H,12-13H2,1-6H3
InChIKeyXMCZCEXFAHBYCN-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.84
Rot. Bonds4

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

3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol (PubChem CID 166059112) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
PubChem CID166059112
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol
SMILESCc1cc(Cc2cc(C)c(O)c(C)c2Cc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C26H30O3/c1-14-7-20(8-15(2)24(14)27)12-22-11-18(5)26(29)19(6)23(22)13-21-9-16(3)25(28)17(4)10-21/h7-11,27-29H,12-13H2,1-6H3
InChIKeyXMCZCEXFAHBYCN-UHFFFAOYSA-N
XLogP5.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol?
The IUPAC name of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol (CID 166059112) is 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol.
What is the SMILES notation for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol?
The canonical SMILES for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol is Cc1cc(Cc2cc(C)c(O)c(C)c2Cc2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol?
The InChIKey is XMCZCEXFAHBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-14-7-20(8-15(2)24(14)27)12-22-11-18(5)26(29)19(6)23(22)13-21-9-16(3)25(28)17(4)10-21/h7-11,27-29H,12-13H2,1-6H3.
What are the key properties of 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol?
3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol has a molecular weight of 390.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol is sourced from PubChem (CID 166059112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).