3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one

C10H16O4 — CID 3743203

IUPAC3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
SMILESCCOC1OC(=O)C(C)(C(C)=O)C1C
InChIInChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3
InChIKeyABNYWYXJKSMNKE-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.14
Rot. Bonds3

About 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one

3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one (PubChem CID 3743203) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
PubChem CID3743203
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
SMILESCCOC1OC(=O)C(C)(C(C)=O)C1C
InChIInChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3
InChIKeyABNYWYXJKSMNKE-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
CID 102445769
6-ethoxy-3,3-dimethyl-1,4-dioxan-2-one
CID 10797320
methyl (2R,3S)-2-ethoxy-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
CID 10536022
3,4-diethoxydioxetane
CID 59986645
[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10062794
4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
CID 160994121
[(2R,3S,4S)-4-(hydroxymethyl)-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10586380
2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
CID 54553767
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
(3R,5R)-3-acetyl-5-ethoxyoxolan-2-one
CID 10374872
(2R,3S)-2,3-diethoxyoxirane
CID 10701862
(4R,5S)-5-ethoxy-4-methyl-4-(trifluoromethyl)oxolan-2-one
CID 131848912

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The IUPAC name of 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one (CID 3743203) is 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The canonical SMILES for 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one is CCOC1OC(=O)C(C)(C(C)=O)C1C.
What is the InChIKey of 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The InChIKey is ABNYWYXJKSMNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3.
What are the key properties of 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one has a molecular weight of 200.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 3743203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).