diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C11H18O6 — CID 615621

IUPACdiethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)C1OC(C)(C)OC1C(=O)OCC
InChIInChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3
InChIKeyMCNKHXZIPATURB-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.63
Rot. Bonds4

About diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 615621) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID615621
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)C1OC(C)(C)OC1C(=O)OCC
InChIInChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3
InChIKeyMCNKHXZIPATURB-UHFFFAOYSA-N
XLogP0.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 615621) is diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)C1OC(C)(C)OC1C(=O)OCC.
What is the InChIKey of diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is MCNKHXZIPATURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-14-9(12)7-8(10(13)15-6-2)17-11(3,4)16-7/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 615621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).