4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid

C20H24O3 — CID 121252139

IUPAC4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid
SMILESCc1cc(C)c(Oc2cc(C(C)(C)C)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C20H24O3/c1-12-9-13(2)18(14(3)10-12)23-17-11-15(20(4,5)6)7-8-16(17)19(21)22/h7-11H,1-6H3,(H,21,22)
InChIKeyZIWUJDBKLNLVMU-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.40
Rot. Bonds3

About 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid

4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid (PubChem CID 121252139) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid
PubChem CID121252139
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid
SMILESCc1cc(C)c(Oc2cc(C(C)(C)C)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C20H24O3/c1-12-9-13(2)18(14(3)10-12)23-17-11-15(20(4,5)6)7-8-16(17)19(21)22/h7-11H,1-6H3,(H,21,22)
InChIKeyZIWUJDBKLNLVMU-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-tert-butyl-2-formylbenzoic acid
CID 170900961
6-tert-butyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 121252343
2-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
CID 43238290
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
N,N-di(propan-2-yl)-2,4-bis(2,4,6-trimethylphenoxy)benzamide
CID 67649388
6-tert-butyl-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid
CID 3921537
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid (CID 121252139) is 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid is Cc1cc(C)c(Oc2cc(C(C)(C)C)ccc2C(=O)O)c(C)c1.
What is the InChIKey of 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid?
The InChIKey is ZIWUJDBKLNLVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-12-9-13(2)18(14(3)10-12)23-17-11-15(20(4,5)6)7-8-16(17)19(21)22/h7-11H,1-6H3,(H,21,22).
What are the key properties of 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid?
4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid is sourced from PubChem (CID 121252139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).