trimethyl benzene-1,2,4-tricarboxylate

C12H12O6 — CID 17159

IUPACtrimethyl benzene-1,2,4-tricarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3
InChIKeyMJHNUUNSCNRGJE-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.05
Rot. Bonds3

About trimethyl benzene-1,2,4-tricarboxylate

trimethyl benzene-1,2,4-tricarboxylate (PubChem CID 17159) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is trimethyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl benzene-1,2,4-tricarboxylate
PubChem CID17159
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Nametrimethyl benzene-1,2,4-tricarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3
InChIKeyMJHNUUNSCNRGJE-UHFFFAOYSA-N
XLogP1.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl benzene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl benzene-1,2,4-tricarboxylate (CID 17159) is trimethyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl benzene-1,2,4-tricarboxylate is COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1.
What is the InChIKey of trimethyl benzene-1,2,4-tricarboxylate?
The InChIKey is MJHNUUNSCNRGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3.
What are the key properties of trimethyl benzene-1,2,4-tricarboxylate?
trimethyl benzene-1,2,4-tricarboxylate has a molecular weight of 252.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 17159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).