4-ethyl-3,3-dimethyldioxolane acetate

C9H17O4- — CID 23147908

IUPAC4-ethyl-3,3-dimethyldioxolane acetate
SMILESCC(=O)[O-].CCC1COOC1(C)C
InChIInChI=1S/C7H14O2.C2H4O2/c1-4-6-5-8-9-7(6,2)3;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/p-1
InChIKeyKPSISRWYCQBNNV-UHFFFAOYSA-M
MW189.23 g/mol
LogP0.51
Rot. Bonds1

About 4-ethyl-3,3-dimethyldioxolane acetate

4-ethyl-3,3-dimethyldioxolane acetate (PubChem CID 23147908) has the molecular formula C9H17O4- and a molecular weight of 189.23 g/mol. Its IUPAC name is 4-ethyl-3,3-dimethyldioxolane acetate.

Molecular Properties

Compound Name4-ethyl-3,3-dimethyldioxolane acetate
PubChem CID23147908
Molecular FormulaC9H17O4-
Molecular Weight189.23 g/mol
Exact Mass189.11
IUPAC Name4-ethyl-3,3-dimethyldioxolane acetate
SMILESCC(=O)[O-].CCC1COOC1(C)C
InChIInChI=1S/C7H14O2.C2H4O2/c1-4-6-5-8-9-7(6,2)3;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/p-1
InChIKeyKPSISRWYCQBNNV-UHFFFAOYSA-M
XLogP0.51
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethyldioxolan-4-yl)propan-1-ol
CID 87498556
1-[(1R,2S)-2-ethyl-1-methylcyclopropyl]ethanone
CID 89117681
indium(1+);propanoate
CID 101213769
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713
chromium;chromium(3+);triacetate
CID 173100599
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
silver;ethanol;acetate
CID 162162273
dialuminum;ethanolate;triacetate
CID 173401507
(4R,5S)-5-(2-carboxylatoethyl)-2,2-dimethyloxane-4-carboxylate
CID 6954943
CID 57352970
CID 57352970
trisodium;propanoate
CID 86625665

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,3-dimethyldioxolane acetate?
The IUPAC name of 4-ethyl-3,3-dimethyldioxolane acetate (CID 23147908) is 4-ethyl-3,3-dimethyldioxolane acetate.
What is the SMILES notation for 4-ethyl-3,3-dimethyldioxolane acetate?
The canonical SMILES for 4-ethyl-3,3-dimethyldioxolane acetate is CC(=O)[O-].CCC1COOC1(C)C.
What is the InChIKey of 4-ethyl-3,3-dimethyldioxolane acetate?
The InChIKey is KPSISRWYCQBNNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2.C2H4O2/c1-4-6-5-8-9-7(6,2)3;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/p-1.
What are the key properties of 4-ethyl-3,3-dimethyldioxolane acetate?
4-ethyl-3,3-dimethyldioxolane acetate has a molecular weight of 189.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,3-dimethyldioxolane acetate is sourced from PubChem (CID 23147908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).