4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid

C12H12O6 — CID 15920198

IUPAC4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid
SMILESCc1c(C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H12O6/c1-4-5(2)7(10(13)14)9(12(17)18)8(6(4)3)11(15)16/h1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWYCJUEYCKMTUBR-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.71
Rot. Bonds3

About 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid

4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid (PubChem CID 15920198) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid
PubChem CID15920198
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid
SMILESCc1c(C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H12O6/c1-4-5(2)7(10(13)14)9(12(17)18)8(6(4)3)11(15)16/h1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWYCJUEYCKMTUBR-UHFFFAOYSA-N
XLogP1.71
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid (CID 15920198) is 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid is Cc1c(C)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid?
The InChIKey is WYCJUEYCKMTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-4-5(2)7(10(13)14)9(12(17)18)8(6(4)3)11(15)16/h1-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid?
4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylbenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 15920198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).