bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate

C24H44O4 — CID 69420063

IUPACbis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCC(C)(C)COC(=O)C1CCCC(C(=O)OCC(C)(C)CCCC)C1
InChIInChI=1S/C24H44O4/c1-7-9-14-23(3,4)17-27-21(25)19-12-11-13-20(16-19)22(26)28-18-24(5,6)15-10-8-2/h19-20H,7-18H2,1-6H3
InChIKeyLREUAEWYERJJQI-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.31
Rot. Bonds12

About bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate

bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate (PubChem CID 69420063) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate
PubChem CID69420063
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCC(C)(C)COC(=O)C1CCCC(C(=O)OCC(C)(C)CCCC)C1
InChIInChI=1S/C24H44O4/c1-7-9-14-23(3,4)17-27-21(25)19-12-11-13-20(16-19)22(26)28-18-24(5,6)15-10-8-2/h19-20H,7-18H2,1-6H3
InChIKeyLREUAEWYERJJQI-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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(2,2-dimethylhexyl) cyclohexane-1,3-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(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate (CID 69420063) is bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate is CCCCC(C)(C)COC(=O)C1CCCC(C(=O)OCC(C)(C)CCCC)C1.
What is the InChIKey of bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is LREUAEWYERJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-7-9-14-23(3,4)17-27-21(25)19-12-11-13-20(16-19)22(26)28-18-24(5,6)15-10-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate?
bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylhexyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 69420063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).