tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate

C33H54O6 — CID 22833452

IUPACtris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
SMILESCCC(CC)C(C)COC(=O)c1ccc(C(=O)OCC(C)C(CC)CC)c(C(=O)OCC(C)C(CC)CC)c1
InChIInChI=1S/C33H54O6/c1-10-25(11-2)22(7)19-37-31(34)28-16-17-29(32(35)38-20-23(8)26(12-3)13-4)30(18-28)33(36)39-21-24(9)27(14-5)15-6/h16-18,22-27H,10-15,19-21H2,1-9H3
InChIKeyTTXANHKIIWHKOU-UHFFFAOYSA-N
MW546.79 g/mol
LogP8.37
Rot. Bonds18

About tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate

tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate (PubChem CID 22833452) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
PubChem CID22833452
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Nametris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
SMILESCCC(CC)C(C)COC(=O)c1ccc(C(=O)OCC(C)C(CC)CC)c(C(=O)OCC(C)C(CC)CC)c1
InChIInChI=1S/C33H54O6/c1-10-25(11-2)22(7)19-37-31(34)28-16-17-29(32(35)38-20-23(8)26(12-3)13-4)30(18-28)33(36)39-21-24(9)27(14-5)15-6/h16-18,22-27H,10-15,19-21H2,1-9H3
InChIKeyTTXANHKIIWHKOU-UHFFFAOYSA-N
XLogP8.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 58.37
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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Related Compounds

1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
CID 22168298
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104

Frequently Asked Questions

What is the IUPAC name of tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate (CID 22833452) is tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate is CCC(CC)C(C)COC(=O)c1ccc(C(=O)OCC(C)C(CC)CC)c(C(=O)OCC(C)C(CC)CC)c1.
What is the InChIKey of tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate?
The InChIKey is TTXANHKIIWHKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-10-25(11-2)22(7)19-37-31(34)28-16-17-29(32(35)38-20-23(8)26(12-3)13-4)30(18-28)33(36)39-21-24(9)27(14-5)15-6/h16-18,22-27H,10-15,19-21H2,1-9H3.
What are the key properties of tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate?
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate has a molecular weight of 546.79 g/mol, XLogP of 8.37, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 22833452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).