tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate

C24H42O9 — CID 86011312

IUPACtris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate
SMILESCCCOC(C)OC(=O)C1CCC(C(=O)OC(C)OCCC)C(C(=O)OC(C)OCCC)C1
InChIInChI=1S/C24H42O9/c1-7-12-28-16(4)31-22(25)19-10-11-20(23(26)32-17(5)29-13-8-2)21(15-19)24(27)33-18(6)30-14-9-3/h16-21H,7-15H2,1-6H3
InChIKeyRVKJZAJQESNAQG-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.97
Rot. Bonds15

About tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate

tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate (PubChem CID 86011312) has the molecular formula C24H42O9 and a molecular weight of 474.59 g/mol. Its IUPAC name is tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate
PubChem CID86011312
Molecular FormulaC24H42O9
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Nametris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate
SMILESCCCOC(C)OC(=O)C1CCC(C(=O)OC(C)OCCC)C(C(=O)OC(C)OCCC)C1
InChIInChI=1S/C24H42O9/c1-7-12-28-16(4)31-22(25)19-10-11-20(23(26)32-17(5)29-13-8-2)21(15-19)24(27)33-18(6)30-14-9-3/h16-21H,7-15H2,1-6H3
InChIKeyRVKJZAJQESNAQG-UHFFFAOYSA-N
XLogP3.97
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate (CID 86011312) is tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate is CCCOC(C)OC(=O)C1CCC(C(=O)OC(C)OCCC)C(C(=O)OC(C)OCCC)C1.
What is the InChIKey of tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate?
The InChIKey is RVKJZAJQESNAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O9/c1-7-12-28-16(4)31-22(25)19-10-11-20(23(26)32-17(5)29-13-8-2)21(15-19)24(27)33-18(6)30-14-9-3/h16-21H,7-15H2,1-6H3.
What are the key properties of tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate?
tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate has a molecular weight of 474.59 g/mol, XLogP of 3.97, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-propoxyethyl) cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 86011312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).