methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C11H14O6 — CID 57380037

IUPACmethyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O6/c1-11(2)16-8(6-10(14)17-11)4-7(12)5-9(13)15-3/h6H,4-5H2,1-3H3
InChIKeyJDZIXOGLKWBQGW-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.70
Rot. Bonds4

About methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 57380037) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID57380037
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H14O6/c1-11(2)16-8(6-10(14)17-11)4-7(12)5-9(13)15-3/h6H,4-5H2,1-3H3
InChIKeyJDZIXOGLKWBQGW-UHFFFAOYSA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate with MolForge

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Related Compounds

[3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-oxopropyl] acetate
CID 22050786
6-(2-cyclohexyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11459407
6-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hexane-2,4-dione
CID 102103067
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 102264383
2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
CID 158381745
6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561
6-(3-azido-2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 19096634
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione
CID 102251274
tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate
CID 135056805

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 57380037) is methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is JDZIXOGLKWBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-11(2)16-8(6-10(14)17-11)4-7(12)5-9(13)15-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 242.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 57380037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).