bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate

C21H36O8 — CID 91691626

IUPACbis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCC1COC(C)(C)O1)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C21H36O8/c1-7-21(8-2,17(22)24-11-9-15-13-26-19(3,4)28-15)18(23)25-12-10-16-14-27-20(5,6)29-16/h15-16H,7-14H2,1-6H3
InChIKeyIYKBQWFRUJKQLI-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.96
Rot. Bonds10

About bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate

bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate (PubChem CID 91691626) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate
PubChem CID91691626
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Namebis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCC1COC(C)(C)O1)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C21H36O8/c1-7-21(8-2,17(22)24-11-9-15-13-26-19(3,4)28-15)18(23)25-12-10-16-14-27-20(5,6)29-16/h15-16H,7-14H2,1-6H3
InChIKeyIYKBQWFRUJKQLI-UHFFFAOYSA-N
XLogP2.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate?
The IUPAC name of bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate (CID 91691626) is bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate.
What is the SMILES notation for bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate?
The canonical SMILES for bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCCC1COC(C)(C)O1)C(=O)OCCC1COC(C)(C)O1.
What is the InChIKey of bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate?
The InChIKey is IYKBQWFRUJKQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-7-21(8-2,17(22)24-11-9-15-13-26-19(3,4)28-15)18(23)25-12-10-16-14-27-20(5,6)29-16/h15-16H,7-14H2,1-6H3.
What are the key properties of bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate?
bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate has a molecular weight of 416.51 g/mol, XLogP of 2.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 2,2-diethylpropanedioate is sourced from PubChem (CID 91691626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).