5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C9H12O6 — CID 57444524

IUPAC5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O6/c1-9(2)14-7(11)6(8(12)15-9)5(10)4-13-3/h6H,4H2,1-3H3
InChIKeyLTKPOUIKJUSMCH-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.35
Rot. Bonds3

About 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 57444524) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID57444524
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O6/c1-9(2)14-7(11)6(8(12)15-9)5(10)4-13-3/h6H,4H2,1-3H3
InChIKeyLTKPOUIKJUSMCH-UHFFFAOYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 21354749
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23402799
5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 175977222
tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
CID 135155413
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
CID 59067231
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765
4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 157204289
2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
CID 123971368
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 57444524) is 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is COCC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LTKPOUIKJUSMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-9(2)14-7(11)6(8(12)15-9)5(10)4-13-3/h6H,4H2,1-3H3.
What are the key properties of 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 216.19 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 57444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).