tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate

C24H36O9 — CID 58999421

IUPACtris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
SMILESCC(C)OC(C)OC(=O)c1ccc(C(=O)OC(C)OC(C)C)c(C(=O)OC(C)OC(C)C)c1
InChIInChI=1S/C24H36O9/c1-13(2)28-16(7)31-22(25)19-10-11-20(23(26)32-17(8)29-14(3)4)21(12-19)24(27)33-18(9)30-15(5)6/h10-18H,1-9H3
InChIKeyIRAUDJJGXUWJQY-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.47
Rot. Bonds12

About tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate

tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate (PubChem CID 58999421) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
PubChem CID58999421
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Nametris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
SMILESCC(C)OC(C)OC(=O)c1ccc(C(=O)OC(C)OC(C)C)c(C(=O)OC(C)OC(C)C)c1
InChIInChI=1S/C24H36O9/c1-13(2)28-16(7)31-22(25)19-10-11-20(23(26)32-17(8)29-14(3)4)21(12-19)24(27)33-18(9)30-15(5)6/h10-18H,1-9H3
InChIKeyIRAUDJJGXUWJQY-UHFFFAOYSA-N
XLogP4.47
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.47
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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Related Compounds

dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
triamino benzene-1,2,4-tricarboxylate
CID 158722968
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
dipropan-2-yl 3-hydroxynaphthalene-2,7-dicarboxylate
CID 21191991
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate
CID 121376026

Frequently Asked Questions

What is the IUPAC name of tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate (CID 58999421) is tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate is CC(C)OC(C)OC(=O)c1ccc(C(=O)OC(C)OC(C)C)c(C(=O)OC(C)OC(C)C)c1.
What is the InChIKey of tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate?
The InChIKey is IRAUDJJGXUWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O9/c1-13(2)28-16(7)31-22(25)19-10-11-20(23(26)32-17(8)29-14(3)4)21(12-19)24(27)33-18(9)30-15(5)6/h10-18H,1-9H3.
What are the key properties of tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate?
tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate has a molecular weight of 468.54 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 58999421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).