3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol

C34H54O — CID 141260407

IUPAC3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol
SMILESCCCCC(CC)c1ccc(-c2c(O)cc(C(CC)CCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C34H54O/c1-11-15-17-24(13-3)26-19-20-28(29(21-26)33(5,6)7)32-30(34(8,9)10)22-27(23-31(32)35)25(14-4)18-16-12-2/h19-25,35H,11-18H2,1-10H3
InChIKeySXGJCUCGUCWTBO-UHFFFAOYSA-N
MW478.81 g/mol
LogP11.02
Rot. Bonds11

About 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol

3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol (PubChem CID 141260407) has the molecular formula C34H54O and a molecular weight of 478.81 g/mol. Its IUPAC name is 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol.

Molecular Properties

Compound Name3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol
PubChem CID141260407
Molecular FormulaC34H54O
Molecular Weight478.81 g/mol
Exact Mass478.42
IUPAC Name3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol
SMILESCCCCC(CC)c1ccc(-c2c(O)cc(C(CC)CCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C34H54O/c1-11-15-17-24(13-3)26-19-20-28(29(21-26)33(5,6)7)32-30(34(8,9)10)22-27(23-31(32)35)25(14-4)18-16-12-2/h19-25,35H,11-18H2,1-10H3
InChIKeySXGJCUCGUCWTBO-UHFFFAOYSA-N
XLogP11.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol 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-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol?
The IUPAC name of 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol (CID 141260407) is 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol.
What is the SMILES notation for 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol?
The canonical SMILES for 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol is CCCCC(CC)c1ccc(-c2c(O)cc(C(CC)CCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol?
The InChIKey is SXGJCUCGUCWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O/c1-11-15-17-24(13-3)26-19-20-28(29(21-26)33(5,6)7)32-30(34(8,9)10)22-27(23-31(32)35)25(14-4)18-16-12-2/h19-25,35H,11-18H2,1-10H3.
What are the key properties of 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol?
3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol has a molecular weight of 478.81 g/mol, XLogP of 11.02, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2-tert-butyl-4-heptan-3-ylphenyl)-5-heptan-3-ylphenol is sourced from PubChem (CID 141260407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).