4-acetylbenzene-1,2,3-tricarboxylic acid

C11H8O7 — CID 57156687

IUPAC4-acetylbenzene-1,2,3-tricarboxylic acid
SMILESCC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H8O7/c1-4(12)5-2-3-6(9(13)14)8(11(17)18)7(5)10(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIBVOTESVGFGJKV-UHFFFAOYSA-N
MW252.18 g/mol
LogP0.98
Rot. Bonds4

About 4-acetylbenzene-1,2,3-tricarboxylic acid

4-acetylbenzene-1,2,3-tricarboxylic acid (PubChem CID 57156687) has the molecular formula C11H8O7 and a molecular weight of 252.18 g/mol. Its IUPAC name is 4-acetylbenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-acetylbenzene-1,2,3-tricarboxylic acid
PubChem CID57156687
Molecular FormulaC11H8O7
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Name4-acetylbenzene-1,2,3-tricarboxylic acid
SMILESCC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C11H8O7/c1-4(12)5-2-3-6(9(13)14)8(11(17)18)7(5)10(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyIBVOTESVGFGJKV-UHFFFAOYSA-N
XLogP0.98
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4-acetylbenzene-1,2,3-tricarboxylic acid (CID 57156687) is 4-acetylbenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-acetylbenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-acetylbenzene-1,2,3-tricarboxylic acid is CC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-acetylbenzene-1,2,3-tricarboxylic acid?
The InChIKey is IBVOTESVGFGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O7/c1-4(12)5-2-3-6(9(13)14)8(11(17)18)7(5)10(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-acetylbenzene-1,2,3-tricarboxylic acid?
4-acetylbenzene-1,2,3-tricarboxylic acid has a molecular weight of 252.18 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 57156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).