2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate

C15H24O9 — CID 159459796

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)COCCOC
InChIInChI=1S/C9H16O5.C6H8O4/c1-3-14-9(11)6-8(10)7-13-5-4-12-2;1-6(2)9-4(7)3-5(8)10-6/h3-7H2,1-2H3;3H2,1-2H3
InChIKeyLULGGPHIGUVMAD-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.38
Rot. Bonds8

About 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate

2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate (PubChem CID 159459796) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate
PubChem CID159459796
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate
SMILESCC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)COCCOC
InChIInChI=1S/C9H16O5.C6H8O4/c1-3-14-9(11)6-8(10)7-13-5-4-12-2;1-6(2)9-4(7)3-5(8)10-6/h3-7H2,1-2H3;3H2,1-2H3
InChIKeyLULGGPHIGUVMAD-UHFFFAOYSA-N
XLogP0.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate
CID 161418248
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
CID 13457217
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
1,3-bis(2-methoxyethoxy)propan-2-one
CID 14893271
1-[2-(2-methoxyethoxy)ethoxy]pentan-2-one
CID 104563962
diethyl propanedioate;ethane
CID 123991095
2,2-dimethyl-1,3-dioxane-4,6-dione;methanol;methyl 3-oxo-4-(4-phenylphenyl)butanoate;2-(4-phenylphenyl)acetic acid
CID 158381745
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
ethyl 3-oxo-4-(3,3,5,5-tetramethylcyclohexyl)oxybutanoate
CID 69186825
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
CID 18172568
methyl 4-ethoxy-3-oxobutanoate
CID 54303951

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate (CID 159459796) is 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate is CC1(C)OC(=O)CC(=O)O1.CCOC(=O)CC(=O)COCCOC.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate?
The InChIKey is LULGGPHIGUVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5.C6H8O4/c1-3-14-9(11)6-8(10)7-13-5-4-12-2;1-6(2)9-4(7)3-5(8)10-6/h3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate?
2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-(2-methoxyethoxy)-3-oxobutanoate has a molecular weight of 348.35 g/mol, XLogP of 0.38, 8 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 4-(2-methoxyethoxy)-3-oxobutanoate is sourced from PubChem (CID 159459796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).