ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione

C13H26O4 — CID 142877166

IUPACethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
SMILESCC.CC1(C)OC(=O)C(C)(C)C(=O)O1.CCC
InChIInChI=1S/C8H12O4.C3H8.C2H6/c1-7(2)5(9)11-8(3,4)12-6(7)10;1-3-2;1-2/h1-4H3;3H2,1-2H3;1-2H3
InChIKeyMSTKBNXZLSUUNU-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.29
Rot. Bonds

About ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione

ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione (PubChem CID 142877166) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Nameethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
PubChem CID142877166
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
SMILESCC.CC1(C)OC(=O)C(C)(C)C(=O)O1.CCC
InChIInChI=1S/C8H12O4.C3H8.C2H6/c1-7(2)5(9)11-8(3,4)12-6(7)10;1-3-2;1-2/h1-4H3;3H2,1-2H3;1-2H3
InChIKeyMSTKBNXZLSUUNU-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.29
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

1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
CID 166696428
2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
CID 538939
5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 53342367
5,5-dimethyltrioxane-4,6-dione
CID 57073887
5-(1-hydroxypropyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
CID 12641485
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066
5,5,11,11-tetramethyl-1,3,7,9-tetraoxacyclododecane-4,6,10,12-tetrone
CID 175887369
2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
CID 11367066
1,3-dioxol-2-one;ethane;propane
CID 90922106
2,2-dimethyl-5-sulfanylidene-1,3-dioxane-4,6-dione
CID 101415621

Frequently Asked Questions

What is the IUPAC name of ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione?
The IUPAC name of ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione (CID 142877166) is ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione is CC.CC1(C)OC(=O)C(C)(C)C(=O)O1.CCC.
What is the InChIKey of ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione?
The InChIKey is MSTKBNXZLSUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H8.C2H6/c1-7(2)5(9)11-8(3,4)12-6(7)10;1-3-2;1-2/h1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione?
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione has a molecular weight of 246.35 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 142877166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).