2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

C19H24O9 — CID 161418248

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O5.C6H8O4/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3;1-6(2)9-4(7)3-5(8)10-6/h5-7H,4,8H2,1-3H3;3H2,1-2H3
InChIKeyVWJOJFQBZNCGMM-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.05
Rot. Bonds6

About 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate (PubChem CID 161418248) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
PubChem CID161418248
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O5.C6H8O4/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3;1-6(2)9-4(7)3-5(8)10-6/h5-7H,4,8H2,1-3H3;3H2,1-2H3
InChIKeyVWJOJFQBZNCGMM-UHFFFAOYSA-N
XLogP2.05
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 2925638
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-[3-(3,4-dimethoxyphenyl)-3-oxopropanoyl]oxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
CID 11193400
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate (CID 161418248) is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate is CC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
The InChIKey is VWJOJFQBZNCGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5.C6H8O4/c1-4-18-13(15)8-10(14)9-5-6-11(16-2)12(7-9)17-3;1-6(2)9-4(7)3-5(8)10-6/h5-7H,4,8H2,1-3H3;3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate?
2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate has a molecular weight of 396.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 161418248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).