4-tert-butyl-3-methoxybenzoic acid

C12H16O3 — CID 12739758

IUPAC4-tert-butyl-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
InChIKeyCSJQLIMNCLFPLZ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.69
Rot. Bonds2

About 4-tert-butyl-3-methoxybenzoic acid

4-tert-butyl-3-methoxybenzoic acid (PubChem CID 12739758) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-tert-butyl-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-methoxybenzoic acid
PubChem CID12739758
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-tert-butyl-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
InChIKeyCSJQLIMNCLFPLZ-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methoxybenzoic acid?
The IUPAC name of 4-tert-butyl-3-methoxybenzoic acid (CID 12739758) is 4-tert-butyl-3-methoxybenzoic acid.
What is the SMILES notation for 4-tert-butyl-3-methoxybenzoic acid?
The canonical SMILES for 4-tert-butyl-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methoxybenzoic acid?
The InChIKey is CSJQLIMNCLFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14).
What are the key properties of 4-tert-butyl-3-methoxybenzoic acid?
4-tert-butyl-3-methoxybenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methoxybenzoic acid is sourced from PubChem (CID 12739758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).