4-acetylbenzoic acid

C9H8O3 — CID 11470

IUPAC4-acetylbenzoic acid
SMILESCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyQBHDSQZASIBAAI-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.59
Rot. Bonds2

About 4-acetylbenzoic acid

4-acetylbenzoic acid (PubChem CID 11470) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-acetylbenzoic acid.

Molecular Properties

Compound Name4-acetylbenzoic acid
PubChem CID11470
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-acetylbenzoic acid
SMILESCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyQBHDSQZASIBAAI-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid?
The IUPAC name of 4-acetylbenzoic acid (CID 11470) is 4-acetylbenzoic acid.
What is the SMILES notation for 4-acetylbenzoic acid?
The canonical SMILES for 4-acetylbenzoic acid is CC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-acetylbenzoic acid?
The InChIKey is QBHDSQZASIBAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 4-acetylbenzoic acid?
4-acetylbenzoic acid has a molecular weight of 164.16 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid is sourced from PubChem (CID 11470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).