2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C24H34O — CID 159896343

IUPAC2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H34O/c1-22(2,3)16-24(7,8)19-12-13-21(25)20(15-19)17-10-9-11-18(14-17)23(4,5)6/h9-15,25H,16H2,1-8H3
InChIKeyNVJUVEFCINCDNH-UHFFFAOYSA-N
MW338.54 g/mol
LogP7.07
Rot. Bonds3

About 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 159896343) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID159896343
Molecular FormulaC24H34O
Molecular Weight338.54 g/mol
Exact Mass338.26
IUPAC Name2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C24H34O/c1-22(2,3)16-24(7,8)19-12-13-21(25)20(15-19)17-10-9-11-18(14-17)23(4,5)6/h9-15,25H,16H2,1-8H3
InChIKeyNVJUVEFCINCDNH-UHFFFAOYSA-N
XLogP7.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 159896343) is 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is NVJUVEFCINCDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O/c1-22(2,3)16-24(7,8)19-12-13-21(25)20(15-19)17-10-9-11-18(14-17)23(4,5)6/h9-15,25H,16H2,1-8H3.
What are the key properties of 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 338.54 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 159896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).