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

C24H44O4 — CID 3020106

IUPACbis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C24H44O4/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/h19-22H,5-18H2,1-4H3
InChIKeyHOQGHOMLEVKTBY-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.31
Rot. Bonds14

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

bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 3020106) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID3020106
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C24H44O4/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/h19-22H,5-18H2,1-4H3
InChIKeyHOQGHOMLEVKTBY-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate (CID 3020106) is bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate is CCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1.
What is the InChIKey of bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is HOQGHOMLEVKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/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/h19-22H,5-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate?
bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 3020106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).