triethyl butane-1,2,4-tricarboxylate

C13H22O6 — CID 14911875

IUPACtriethyl butane-1,2,4-tricarboxylate
SMILESCCOC(=O)CCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-4-17-11(14)8-7-10(13(16)19-6-3)9-12(15)18-5-2/h10H,4-9H2,1-3H3
InChIKeyCKNUUYLRWBMMIE-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.46
Rot. Bonds9

About triethyl butane-1,2,4-tricarboxylate

triethyl butane-1,2,4-tricarboxylate (PubChem CID 14911875) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is triethyl butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl butane-1,2,4-tricarboxylate
PubChem CID14911875
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nametriethyl butane-1,2,4-tricarboxylate
SMILESCCOC(=O)CCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-4-17-11(14)8-7-10(13(16)19-6-3)9-12(15)18-5-2/h10H,4-9H2,1-3H3
InChIKeyCKNUUYLRWBMMIE-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.46
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 triethyl butane-1,2,4-tricarboxylate?
The IUPAC name of triethyl butane-1,2,4-tricarboxylate (CID 14911875) is triethyl butane-1,2,4-tricarboxylate.
What is the SMILES notation for triethyl butane-1,2,4-tricarboxylate?
The canonical SMILES for triethyl butane-1,2,4-tricarboxylate is CCOC(=O)CCC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl butane-1,2,4-tricarboxylate?
The InChIKey is CKNUUYLRWBMMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-17-11(14)8-7-10(13(16)19-6-3)9-12(15)18-5-2/h10H,4-9H2,1-3H3.
What are the key properties of triethyl butane-1,2,4-tricarboxylate?
triethyl butane-1,2,4-tricarboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl butane-1,2,4-tricarboxylate is sourced from PubChem (CID 14911875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).