2,4,6-triacetylbenzoic acid

C13H12O5 — CID 126563511

IUPAC2,4,6-triacetylbenzoic acid
SMILESCC(=O)c1cc(C(C)=O)c(C(=O)O)c(C(C)=O)c1
InChIInChI=1S/C13H12O5/c1-6(14)9-4-10(7(2)15)12(13(17)18)11(5-9)8(3)16/h4-5H,1-3H3,(H,17,18)
InChIKeyLBENWHVQIWQZHG-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.99
Rot. Bonds4

About 2,4,6-triacetylbenzoic acid

2,4,6-triacetylbenzoic acid (PubChem CID 126563511) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2,4,6-triacetylbenzoic acid.

Molecular Properties

Compound Name2,4,6-triacetylbenzoic acid
PubChem CID126563511
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2,4,6-triacetylbenzoic acid
SMILESCC(=O)c1cc(C(C)=O)c(C(=O)O)c(C(C)=O)c1
InChIInChI=1S/C13H12O5/c1-6(14)9-4-10(7(2)15)12(13(17)18)11(5-9)8(3)16/h4-5H,1-3H3,(H,17,18)
InChIKeyLBENWHVQIWQZHG-UHFFFAOYSA-N
XLogP1.99
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
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1-(3,5-diacetyl-4-phosphorosophenyl)ethanone
CID 172808350
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512
1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 162156813
2-acetyl-5-carbamoylterephthalic acid
CID 123957028
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triacetylbenzoic acid?
The IUPAC name of 2,4,6-triacetylbenzoic acid (CID 126563511) is 2,4,6-triacetylbenzoic acid.
What is the SMILES notation for 2,4,6-triacetylbenzoic acid?
The canonical SMILES for 2,4,6-triacetylbenzoic acid is CC(=O)c1cc(C(C)=O)c(C(=O)O)c(C(C)=O)c1.
What is the InChIKey of 2,4,6-triacetylbenzoic acid?
The InChIKey is LBENWHVQIWQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-6(14)9-4-10(7(2)15)12(13(17)18)11(5-9)8(3)16/h4-5H,1-3H3,(H,17,18).
What are the key properties of 2,4,6-triacetylbenzoic acid?
2,4,6-triacetylbenzoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triacetylbenzoic acid is sourced from PubChem (CID 126563511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).