3-acetylbenzene-1,2,4,5-tetracarboxylic acid

C12H8O9 — CID 139743512

IUPAC3-acetylbenzene-1,2,4,5-tetracarboxylic acid
SMILESCC(=O)c1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H8O9/c1-3(13)6-7(11(18)19)4(9(14)15)2-5(10(16)17)8(6)12(20)21/h2H,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyQBAWIXVNHDRHLF-UHFFFAOYSA-N
MW296.19 g/mol
LogP0.68
Rot. Bonds5

About 3-acetylbenzene-1,2,4,5-tetracarboxylic acid

3-acetylbenzene-1,2,4,5-tetracarboxylic acid (PubChem CID 139743512) has the molecular formula C12H8O9 and a molecular weight of 296.19 g/mol. Its IUPAC name is 3-acetylbenzene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name3-acetylbenzene-1,2,4,5-tetracarboxylic acid
PubChem CID139743512
Molecular FormulaC12H8O9
Molecular Weight296.19 g/mol
Exact Mass296.02
IUPAC Name3-acetylbenzene-1,2,4,5-tetracarboxylic acid
SMILESCC(=O)c1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H8O9/c1-3(13)6-7(11(18)19)4(9(14)15)2-5(10(16)17)8(6)12(20)21/h2H,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyQBAWIXVNHDRHLF-UHFFFAOYSA-N
XLogP0.68
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
7-methylnaphthalene-1,2,3-tricarboxylic acid
CID 143435448
2-acetyl-3-methylbenzoic acid
CID 23423450
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
naphthalene-1,2,3,6,7-pentacarboxylic acid
CID 101297529
2,4,6-triacetylbenzoic acid
CID 126563511
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 3-acetylbenzene-1,2,4,5-tetracarboxylic acid (CID 139743512) is 3-acetylbenzene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 3-acetylbenzene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 3-acetylbenzene-1,2,4,5-tetracarboxylic acid is CC(=O)c1c(C(=O)O)c(C(=O)O)cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-acetylbenzene-1,2,4,5-tetracarboxylic acid?
The InChIKey is QBAWIXVNHDRHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O9/c1-3(13)6-7(11(18)19)4(9(14)15)2-5(10(16)17)8(6)12(20)21/h2H,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-acetylbenzene-1,2,4,5-tetracarboxylic acid?
3-acetylbenzene-1,2,4,5-tetracarboxylic acid has a molecular weight of 296.19 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 139743512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).