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

C20H36O6 — CID 155455207

IUPACbis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)C1CCCC(C(=O)OCCOCCCC)C1
InChIInChI=1S/C20H36O6/c1-3-5-10-23-12-14-25-19(21)17-8-7-9-18(16-17)20(22)26-15-13-24-11-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyFTRILIZOBFFTGL-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.51
Rot. Bonds14

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

bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate (PubChem CID 155455207) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate
PubChem CID155455207
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Namebis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)C1CCCC(C(=O)OCCOCCCC)C1
InChIInChI=1S/C20H36O6/c1-3-5-10-23-12-14-25-19(21)17-8-7-9-18(16-17)20(22)26-15-13-24-11-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyFTRILIZOBFFTGL-UHFFFAOYSA-N
XLogP3.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate (CID 155455207) is bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate is CCCCOCCOC(=O)C1CCCC(C(=O)OCCOCCCC)C1.
What is the InChIKey of bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is FTRILIZOBFFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-3-5-10-23-12-14-25-19(21)17-8-7-9-18(16-17)20(22)26-15-13-24-11-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate?
bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 372.50 g/mol, XLogP of 3.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 155455207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).