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

C11H14O6 — CID 70810672

IUPAC2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione
SMILESCCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H14O6/c1-4-6(12)5-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3
InChIKeyRXUKIADGETUXIU-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.38
Rot. Bonds4

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

2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione (PubChem CID 70810672) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione
PubChem CID70810672
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione
SMILESCCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H14O6/c1-4-6(12)5-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3
InChIKeyRXUKIADGETUXIU-UHFFFAOYSA-N
XLogP0.38
TPSA86.74 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 ≤ 50.38
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione (CID 70810672) is 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione is CCC(=O)CC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione?
The InChIKey is RXUKIADGETUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-4-6(12)5-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione has a molecular weight of 242.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-oxopentanoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70810672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).