4-tert-butylbenzoic acid

C11H14O2 — CID 7403

IUPAC4-tert-butylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyKDVYCTOWXSLNNI-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.68
Rot. Bonds1

About 4-tert-butylbenzoic acid

4-tert-butylbenzoic acid (PubChem CID 7403) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-tert-butylbenzoic acid.

Molecular Properties

Compound Name4-tert-butylbenzoic acid
PubChem CID7403
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-tert-butylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKeyKDVYCTOWXSLNNI-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzoic acid?
The IUPAC name of 4-tert-butylbenzoic acid (CID 7403) is 4-tert-butylbenzoic acid.
What is the SMILES notation for 4-tert-butylbenzoic acid?
The canonical SMILES for 4-tert-butylbenzoic acid is CC(C)(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-tert-butylbenzoic acid?
The InChIKey is KDVYCTOWXSLNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13).
What are the key properties of 4-tert-butylbenzoic acid?
4-tert-butylbenzoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzoic acid is sourced from PubChem (CID 7403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).