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

C33H54O6 — CID 18725

IUPACtris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
InChIKeyKRADHMIOFJQKEZ-UHFFFAOYSA-N
MW546.79 g/mol
LogP8.81
Rot. Bonds21

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

tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate (PubChem CID 18725) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
PubChem CID18725
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Nametris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
InChIKeyKRADHMIOFJQKEZ-UHFFFAOYSA-N
XLogP8.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 58.81
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) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate (CID 18725) is tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate is CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
The InChIKey is KRADHMIOFJQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3.
What are the key properties of tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate has a molecular weight of 546.79 g/mol, XLogP of 8.81, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 18725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).