trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate

C15H18O6 — CID 58142568

IUPACtrimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C)c(C)c(C)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C15H18O6/c1-7-8(2)10(13(16)19-4)12(15(18)21-6)11(9(7)3)14(17)20-5/h1-6H3
InChIKeyNYALBAXCKPGDAE-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.97
Rot. Bonds3

About trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate

trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate (PubChem CID 58142568) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
PubChem CID58142568
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nametrimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1c(C)c(C)c(C)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C15H18O6/c1-7-8(2)10(13(16)19-4)12(15(18)21-6)11(9(7)3)14(17)20-5/h1-6H3
InChIKeyNYALBAXCKPGDAE-UHFFFAOYSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.97
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 4,5,6-trimethylbenzene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate (CID 58142568) is trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate is COC(=O)c1c(C)c(C)c(C)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate?
The InChIKey is NYALBAXCKPGDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-7-8(2)10(13(16)19-4)12(15(18)21-6)11(9(7)3)14(17)20-5/h1-6H3.
What are the key properties of trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate?
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate is sourced from PubChem (CID 58142568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).