2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate

C24H36O4-2 — CID 22020305

IUPAC2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
SMILESCCCCC(CC)Cc1ccc(C(=O)[O-])c(CC(CC)CCCC)c1C(=O)[O-]
InChIInChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)21(22(19)24(27)28)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,26)(H,27,28)/p-2
InChIKeyZZCJQEFBOBFMPM-UHFFFAOYSA-L
MW388.55 g/mol
LogP3.93
Rot. Bonds14

About 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate

2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate (PubChem CID 22020305) has the molecular formula C24H36O4-2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
PubChem CID22020305
Molecular FormulaC24H36O4-2
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
SMILESCCCCC(CC)Cc1ccc(C(=O)[O-])c(CC(CC)CCCC)c1C(=O)[O-]
InChIInChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)21(22(19)24(27)28)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,26)(H,27,28)/p-2
InChIKeyZZCJQEFBOBFMPM-UHFFFAOYSA-L
XLogP3.93
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
CID 159550391
copper 4-butyl-3-methylphthalate
CID 175089468
disodium;3,4-diethylphthalate
CID 140970189
3,4-bis(2-methylpropyl)phthalate
CID 22174396
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157
diphenylmethanone;[2-(2-ethylhexyl)-4-phenylphenyl]-phenylmethanone
CID 174464692

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate?
The IUPAC name of 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate (CID 22020305) is 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate?
The canonical SMILES for 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate is CCCCC(CC)Cc1ccc(C(=O)[O-])c(CC(CC)CCCC)c1C(=O)[O-].
What is the InChIKey of 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate?
The InChIKey is ZZCJQEFBOBFMPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)21(22(19)24(27)28)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,26)(H,27,28)/p-2.
What are the key properties of 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate?
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 3.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 22020305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).