1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate

C25H38O6 — CID 175702841

IUPAC1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C25H38O6/c1-5-9-12-19(8-4)18-31-25(28)22-17-20(23(26)29-15-10-6-2)13-14-21(22)24(27)30-16-11-7-3/h13-14,17,19H,5-12,15-16,18H2,1-4H3
InChIKeyNZETULNMBPGQBP-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.97
Rot. Bonds15

About 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate

1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate (PubChem CID 175702841) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
PubChem CID175702841
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C25H38O6/c1-5-9-12-19(8-4)18-31-25(28)22-17-20(23(26)29-15-10-6-2)13-14-21(22)24(27)30-16-11-7-3/h13-14,17,19H,5-12,15-16,18H2,1-4H3
InChIKeyNZETULNMBPGQBP-UHFFFAOYSA-N
XLogP5.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
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
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
CID 158448860
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate (CID 175702841) is 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate is CCCCOC(=O)c1ccc(C(=O)OCCCC)c(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
The InChIKey is NZETULNMBPGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-5-9-12-19(8-4)18-31-25(28)22-17-20(23(26)29-15-10-6-2)13-14-21(22)24(27)30-16-11-7-3/h13-14,17,19H,5-12,15-16,18H2,1-4H3.
What are the key properties of 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate?
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate has a molecular weight of 434.57 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 175702841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).