2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid

C34H54O8 — CID 141011156

IUPAC2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C34H54O8/c1-7-13-16-24(10-4)21-40-32(37)28-20-19-27(31(35)36)29(33(38)41-22-25(11-5)17-14-8-2)30(28)34(39)42-23-26(12-6)18-15-9-3/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,35,36)
InChIKeyAHGGAZJOVHSWCZ-UHFFFAOYSA-N
MW590.80 g/mol
LogP8.50
Rot. Bonds22

About 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid

2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid (PubChem CID 141011156) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
PubChem CID141011156
Molecular FormulaC34H54O8
Molecular Weight590.80 g/mol
Exact Mass590.38
IUPAC Name2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC
InChIInChI=1S/C34H54O8/c1-7-13-16-24(10-4)21-40-32(37)28-20-19-27(31(35)36)29(33(38)41-22-25(11-5)17-14-8-2)30(28)34(39)42-23-26(12-6)18-15-9-3/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,35,36)
InChIKeyAHGGAZJOVHSWCZ-UHFFFAOYSA-N
XLogP8.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid?
The IUPAC name of 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid (CID 141011156) is 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid?
The canonical SMILES for 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid is CCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1C(=O)OCC(CC)CCCC.
What is the InChIKey of 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid?
The InChIKey is AHGGAZJOVHSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8/c1-7-13-16-24(10-4)21-40-32(37)28-20-19-27(31(35)36)29(33(38)41-22-25(11-5)17-14-8-2)30(28)34(39)42-23-26(12-6)18-15-9-3/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,35,36).
What are the key properties of 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid?
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid has a molecular weight of 590.80 g/mol, XLogP of 8.50, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid is sourced from PubChem (CID 141011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).