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

C24H38O4 — CID 22932

IUPACbis(2-ethylhexyl) benzene-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C24H38O4/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/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyRWPICVVBGZBXNA-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.43
Rot. Bonds14

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

bis(2-ethylhexyl) benzene-1,4-dicarboxylate (PubChem CID 22932) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is bis(2-ethylhexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) benzene-1,4-dicarboxylate
PubChem CID22932
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namebis(2-ethylhexyl) benzene-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C24H38O4/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/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyRWPICVVBGZBXNA-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) benzene-1,4-dicarboxylate (CID 22932) is bis(2-ethylhexyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) benzene-1,4-dicarboxylate is CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1.
What is the InChIKey of bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
The InChIKey is RWPICVVBGZBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/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/h13-16,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) benzene-1,4-dicarboxylate?
bis(2-ethylhexyl) benzene-1,4-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 22932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).