benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate

C33H44O10 — CID 174956953

IUPACbenzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H38O4.C9H6O6/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-16,19-20H,5-12,17-18H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyYDPREPAAOVSZHZ-UHFFFAOYSA-N
MW600.71 g/mol
LogP7.21
Rot. Bonds17

About benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate

benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate (PubChem CID 174956953) has the molecular formula C33H44O10 and a molecular weight of 600.71 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
PubChem CID174956953
Molecular FormulaC33H44O10
Molecular Weight600.71 g/mol
Exact Mass600.29
IUPAC Namebenzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H38O4.C9H6O6/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-16,19-20H,5-12,17-18H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyYDPREPAAOVSZHZ-UHFFFAOYSA-N
XLogP7.21
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
benzoic acid;2-ethylhexyl benzoate
CID 90214866
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-ethylhexyl 4-formylbenzoate
CID 138566584
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate (CID 174956953) is benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate is CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The InChIKey is YDPREPAAOVSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C9H6O6/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-16,19-20H,5-12,17-18H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate has a molecular weight of 600.71 g/mol, XLogP of 7.21, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 174956953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).