3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol

C28H44O2 — CID 70461852

IUPAC3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/2C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h7-9,15H,1-6H3;6-9,15H,10H2,1-5H3
InChIKeyHUIJQVWRBAXCJQ-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.09
Rot. Bonds2

About 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol

3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 70461852) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID70461852
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/2C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h7-9,15H,1-6H3;6-9,15H,10H2,1-5H3
InChIKeyHUIJQVWRBAXCJQ-UHFFFAOYSA-N
XLogP8.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol (CID 70461852) is 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is HUIJQVWRBAXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h7-9,15H,1-6H3;6-9,15H,10H2,1-5H3.
What are the key properties of 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol?
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 412.66 g/mol, XLogP of 8.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 70461852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).