tris(2-ethylhexyl) butane-1,2,4-tricarboxylate

C31H58O6 — CID 24852

IUPACtris(2-ethylhexyl) butane-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)CCC(CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C31H58O6/c1-7-13-16-25(10-4)22-35-29(32)20-19-28(31(34)37-24-27(12-6)18-15-9-3)21-30(33)36-23-26(11-5)17-14-8-2/h25-28H,7-24H2,1-6H3
InChIKeyYXXMAWRLAMHBIX-UHFFFAOYSA-N
MW526.80 g/mol
LogP8.05
Rot. Bonds24

About tris(2-ethylhexyl) butane-1,2,4-tricarboxylate

tris(2-ethylhexyl) butane-1,2,4-tricarboxylate (PubChem CID 24852) has the molecular formula C31H58O6 and a molecular weight of 526.80 g/mol. Its IUPAC name is tris(2-ethylhexyl) butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethylhexyl) butane-1,2,4-tricarboxylate
PubChem CID24852
Molecular FormulaC31H58O6
Molecular Weight526.80 g/mol
Exact Mass526.42
IUPAC Nametris(2-ethylhexyl) butane-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)CCC(CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C31H58O6/c1-7-13-16-25(10-4)22-35-29(32)20-19-28(31(34)37-24-27(12-6)18-15-9-3)21-30(33)36-23-26(11-5)17-14-8-2/h25-28H,7-24H2,1-6H3
InChIKeyYXXMAWRLAMHBIX-UHFFFAOYSA-N
XLogP8.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.05
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 tris(2-ethylhexyl) butane-1,2,4-tricarboxylate?
The IUPAC name of tris(2-ethylhexyl) butane-1,2,4-tricarboxylate (CID 24852) is tris(2-ethylhexyl) butane-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2-ethylhexyl) butane-1,2,4-tricarboxylate?
The canonical SMILES for tris(2-ethylhexyl) butane-1,2,4-tricarboxylate is CCCCC(CC)COC(=O)CCC(CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of tris(2-ethylhexyl) butane-1,2,4-tricarboxylate?
The InChIKey is YXXMAWRLAMHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O6/c1-7-13-16-25(10-4)22-35-29(32)20-19-28(31(34)37-24-27(12-6)18-15-9-3)21-30(33)36-23-26(11-5)17-14-8-2/h25-28H,7-24H2,1-6H3.
What are the key properties of tris(2-ethylhexyl) butane-1,2,4-tricarboxylate?
tris(2-ethylhexyl) butane-1,2,4-tricarboxylate has a molecular weight of 526.80 g/mol, XLogP of 8.05, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl) butane-1,2,4-tricarboxylate is sourced from PubChem (CID 24852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).