tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate

C32H58O11 — CID 54558277

IUPACtris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCCCC(COC(=O)CC(CC(=O)OCC(CCCC)OCC)(OC(C)=O)C(=O)OCC(CCCC)OCC)OCC
InChIInChI=1S/C32H58O11/c1-8-14-17-26(37-11-4)22-40-29(34)20-32(43-25(7)33,31(36)42-24-28(39-13-6)19-16-10-3)21-30(35)41-23-27(38-12-5)18-15-9-2/h26-28H,8-24H2,1-7H3
InChIKeyZOSJSEXNVGLJGE-UHFFFAOYSA-N
MW618.81 g/mol
LogP5.48
Rot. Bonds27

About tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate

tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 54558277) has the molecular formula C32H58O11 and a molecular weight of 618.81 g/mol. Its IUPAC name is tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID54558277
Molecular FormulaC32H58O11
Molecular Weight618.81 g/mol
Exact Mass618.40
IUPAC Nametris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCCCC(COC(=O)CC(CC(=O)OCC(CCCC)OCC)(OC(C)=O)C(=O)OCC(CCCC)OCC)OCC
InChIInChI=1S/C32H58O11/c1-8-14-17-26(37-11-4)22-40-29(34)20-32(43-25(7)33,31(36)42-24-28(39-13-6)19-16-10-3)21-30(35)41-23-27(38-12-5)18-15-9-2/h26-28H,8-24H2,1-7H3
InChIKeyZOSJSEXNVGLJGE-UHFFFAOYSA-N
XLogP5.48
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate (CID 54558277) is tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate is CCCCC(COC(=O)CC(CC(=O)OCC(CCCC)OCC)(OC(C)=O)C(=O)OCC(CCCC)OCC)OCC.
What is the InChIKey of tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is ZOSJSEXNVGLJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O11/c1-8-14-17-26(37-11-4)22-40-29(34)20-32(43-25(7)33,31(36)42-24-28(39-13-6)19-16-10-3)21-30(35)41-23-27(38-12-5)18-15-9-2/h26-28H,8-24H2,1-7H3.
What are the key properties of tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 618.81 g/mol, XLogP of 5.48, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethoxyhexyl) 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 54558277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).