4-benzyl-3,5-bis(2-methylpropyl)phenol

C21H28O — CID 21430786

IUPAC4-benzyl-3,5-bis(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(O)cc(CC(C)C)c1Cc1ccccc1
InChIInChI=1S/C21H28O/c1-15(2)10-18-13-20(22)14-19(11-16(3)4)21(18)12-17-8-6-5-7-9-17/h5-9,13-16,22H,10-12H2,1-4H3
InChIKeyZLTIAPPQIRIDLZ-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.38
Rot. Bonds6

About 4-benzyl-3,5-bis(2-methylpropyl)phenol

4-benzyl-3,5-bis(2-methylpropyl)phenol (PubChem CID 21430786) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-benzyl-3,5-bis(2-methylpropyl)phenol.

Molecular Properties

Compound Name4-benzyl-3,5-bis(2-methylpropyl)phenol
PubChem CID21430786
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name4-benzyl-3,5-bis(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(O)cc(CC(C)C)c1Cc1ccccc1
InChIInChI=1S/C21H28O/c1-15(2)10-18-13-20(22)14-19(11-16(3)4)21(18)12-17-8-6-5-7-9-17/h5-9,13-16,22H,10-12H2,1-4H3
InChIKeyZLTIAPPQIRIDLZ-UHFFFAOYSA-N
XLogP5.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-bis(2-methylpropyl)phenol?
The IUPAC name of 4-benzyl-3,5-bis(2-methylpropyl)phenol (CID 21430786) is 4-benzyl-3,5-bis(2-methylpropyl)phenol.
What is the SMILES notation for 4-benzyl-3,5-bis(2-methylpropyl)phenol?
The canonical SMILES for 4-benzyl-3,5-bis(2-methylpropyl)phenol is CC(C)Cc1cc(O)cc(CC(C)C)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3,5-bis(2-methylpropyl)phenol?
The InChIKey is ZLTIAPPQIRIDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-15(2)10-18-13-20(22)14-19(11-16(3)4)21(18)12-17-8-6-5-7-9-17/h5-9,13-16,22H,10-12H2,1-4H3.
What are the key properties of 4-benzyl-3,5-bis(2-methylpropyl)phenol?
4-benzyl-3,5-bis(2-methylpropyl)phenol has a molecular weight of 296.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-bis(2-methylpropyl)phenol is sourced from PubChem (CID 21430786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).