4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol

C21H28O2 — CID 22003355

IUPAC4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(Cc2ccc(O)c(CC(C)C)c2)ccc1O
InChIInChI=1S/C21H28O2/c1-14(2)9-18-12-16(5-7-20(18)22)11-17-6-8-21(23)19(13-17)10-15(3)4/h5-8,12-15,22-23H,9-11H2,1-4H3
InChIKeyAECUNRCZKVBPOS-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.09
Rot. Bonds6

About 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol

4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol (PubChem CID 22003355) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol.

Molecular Properties

Compound Name4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
PubChem CID22003355
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(Cc2ccc(O)c(CC(C)C)c2)ccc1O
InChIInChI=1S/C21H28O2/c1-14(2)9-18-12-16(5-7-20(18)22)11-17-6-8-21(23)19(13-17)10-15(3)4/h5-8,12-15,22-23H,9-11H2,1-4H3
InChIKeyAECUNRCZKVBPOS-UHFFFAOYSA-N
XLogP5.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
CID 70877694
4-amino-2-(2-methylpropyl)phenol
CID 56609860
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
2,4-bis(2-phenylpropyl)phenol
CID 118278794
2-[[ethyl(methyl)amino]methyl]-4-[[3-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]methyl]phenol
CID 163931349
2-(2-methylpropyl)phenol;propane
CID 158609255
2,3,5-tris(2-methylpropyl)phenol
CID 101292759
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
4-[1-[4-hydroxy-3-(2-methylpropyl)phenyl]cyclohexyl]-2-(2-methylpropyl)phenol
CID 22003359
2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)
CID 67877072
2-bromo-4-(2-methylpropyl)phenol;hydrobromide
CID 162312266
2-(2-diethylphosphanylethyl)-4-[(4-ethylphenyl)methyl]phenol
CID 174539786

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol?
The IUPAC name of 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol (CID 22003355) is 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol.
What is the SMILES notation for 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol?
The canonical SMILES for 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol is CC(C)Cc1cc(Cc2ccc(O)c(CC(C)C)c2)ccc1O.
What is the InChIKey of 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol?
The InChIKey is AECUNRCZKVBPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-14(2)9-18-12-16(5-7-20(18)22)11-17-6-8-21(23)19(13-17)10-15(3)4/h5-8,12-15,22-23H,9-11H2,1-4H3.
What are the key properties of 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol?
4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol has a molecular weight of 312.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol is sourced from PubChem (CID 22003355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).