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

C11H16O5 — CID 10966245

IUPAC2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione
SMILESCCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H16O5/c1-5-6(2)8(12)7-9(13)15-11(3,4)16-10(7)14/h6-7H,5H2,1-4H3
InChIKeyAOVTZUIZYYWESU-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.05
Rot. Bonds3

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

2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione (PubChem CID 10966245) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione
PubChem CID10966245
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione
SMILESCCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H16O5/c1-5-6(2)8(12)7-9(13)15-11(3,4)16-10(7)14/h6-7H,5H2,1-4H3
InChIKeyAOVTZUIZYYWESU-UHFFFAOYSA-N
XLogP1.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methylbutanoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione (CID 10966245) is 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione is CCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione?
The InChIKey is AOVTZUIZYYWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6(2)8(12)7-9(13)15-11(3,4)16-10(7)14/h6-7H,5H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione has a molecular weight of 228.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10966245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).