3-(2-tert-butylphenoxy)-4-methylbenzoic acid

C18H20O3 — CID 105405734

IUPAC3-(2-tert-butylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3/c1-12-9-10-13(17(19)20)11-16(12)21-15-8-6-5-7-14(15)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyXTSKRNDUSKGKAT-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.78
Rot. Bonds3

About 3-(2-tert-butylphenoxy)-4-methylbenzoic acid

3-(2-tert-butylphenoxy)-4-methylbenzoic acid (PubChem CID 105405734) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(2-tert-butylphenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-tert-butylphenoxy)-4-methylbenzoic acid
PubChem CID105405734
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3-(2-tert-butylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3/c1-12-9-10-13(17(19)20)11-16(12)21-15-8-6-5-7-14(15)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyXTSKRNDUSKGKAT-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 62960017
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(2-tert-butylphenoxy)-4-methylbenzoic acid (CID 105405734) is 3-(2-tert-butylphenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-tert-butylphenoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-tert-butylphenoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Oc1ccccc1C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylphenoxy)-4-methylbenzoic acid?
The InChIKey is XTSKRNDUSKGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-9-10-13(17(19)20)11-16(12)21-15-8-6-5-7-14(15)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of 3-(2-tert-butylphenoxy)-4-methylbenzoic acid?
3-(2-tert-butylphenoxy)-4-methylbenzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 105405734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).