bis[2-(2-ethylbutoxy)ethyl] hexanedioate

C22H42O6 — CID 24628

IUPACbis[2-(2-ethylbutoxy)ethyl] hexanedioate
SMILESCCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC
InChIInChI=1S/C22H42O6/c1-5-19(6-2)17-25-13-15-27-21(23)11-9-10-12-22(24)28-16-14-26-18-20(7-3)8-4/h19-20H,5-18H2,1-4H3
InChIKeyVHCPQIOKWWQIRV-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.54
Rot. Bonds19

About bis[2-(2-ethylbutoxy)ethyl] hexanedioate

bis[2-(2-ethylbutoxy)ethyl] hexanedioate (PubChem CID 24628) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is bis[2-(2-ethylbutoxy)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(2-ethylbutoxy)ethyl] hexanedioate
PubChem CID24628
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namebis[2-(2-ethylbutoxy)ethyl] hexanedioate
SMILESCCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC
InChIInChI=1S/C22H42O6/c1-5-19(6-2)17-25-13-15-27-21(23)11-9-10-12-22(24)28-16-14-26-18-20(7-3)8-4/h19-20H,5-18H2,1-4H3
InChIKeyVHCPQIOKWWQIRV-UHFFFAOYSA-N
XLogP4.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.54
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-(2-ethylbutoxy)ethyl] hexanedioate?
The IUPAC name of bis[2-(2-ethylbutoxy)ethyl] hexanedioate (CID 24628) is bis[2-(2-ethylbutoxy)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(2-ethylbutoxy)ethyl] hexanedioate?
The canonical SMILES for bis[2-(2-ethylbutoxy)ethyl] hexanedioate is CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC.
What is the InChIKey of bis[2-(2-ethylbutoxy)ethyl] hexanedioate?
The InChIKey is VHCPQIOKWWQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-5-19(6-2)17-25-13-15-27-21(23)11-9-10-12-22(24)28-16-14-26-18-20(7-3)8-4/h19-20H,5-18H2,1-4H3.
What are the key properties of bis[2-(2-ethylbutoxy)ethyl] hexanedioate?
bis[2-(2-ethylbutoxy)ethyl] hexanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.54, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-ethylbutoxy)ethyl] hexanedioate is sourced from PubChem (CID 24628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).