trimethyl hexane-1,2,4-tricarboxylate

C12H20O6 — CID 58784992

IUPACtrimethyl hexane-1,2,4-tricarboxylate
SMILESCCC(CC(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O6/c1-5-8(11(14)17-3)6-9(12(15)18-4)7-10(13)16-2/h8-9H,5-7H2,1-4H3
InChIKeyKPGGSBMLVXPNJP-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.93
Rot. Bonds7

About trimethyl hexane-1,2,4-tricarboxylate

trimethyl hexane-1,2,4-tricarboxylate (PubChem CID 58784992) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is trimethyl hexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl hexane-1,2,4-tricarboxylate
PubChem CID58784992
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nametrimethyl hexane-1,2,4-tricarboxylate
SMILESCCC(CC(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O6/c1-5-8(11(14)17-3)6-9(12(15)18-4)7-10(13)16-2/h8-9H,5-7H2,1-4H3
InChIKeyKPGGSBMLVXPNJP-UHFFFAOYSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.93
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 hexane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl hexane-1,2,4-tricarboxylate (CID 58784992) is trimethyl hexane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl hexane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl hexane-1,2,4-tricarboxylate is CCC(CC(CC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl hexane-1,2,4-tricarboxylate?
The InChIKey is KPGGSBMLVXPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-8(11(14)17-3)6-9(12(15)18-4)7-10(13)16-2/h8-9H,5-7H2,1-4H3.
What are the key properties of trimethyl hexane-1,2,4-tricarboxylate?
trimethyl hexane-1,2,4-tricarboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl hexane-1,2,4-tricarboxylate is sourced from PubChem (CID 58784992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).