4-[(4-tert-butylphenoxy)methyl]benzoic acid

C18H20O3 — CID 585049

IUPAC4-[(4-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
InChIKeyJVJSNLQHNQFVGD-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.26
Rot. Bonds4

About 4-[(4-tert-butylphenoxy)methyl]benzoic acid

4-[(4-tert-butylphenoxy)methyl]benzoic acid (PubChem CID 585049) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[(4-tert-butylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenoxy)methyl]benzoic acid
PubChem CID585049
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-[(4-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)
InChIKeyJVJSNLQHNQFVGD-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butylphenoxy)methyl]benzoic acid (CID 585049) is 4-[(4-tert-butylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylphenoxy)methyl]benzoic acid is CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenoxy)methyl]benzoic acid?
The InChIKey is JVJSNLQHNQFVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-tert-butylphenoxy)methyl]benzoic acid?
4-[(4-tert-butylphenoxy)methyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 585049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).