2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione

C9H12O5 — CID 10821879

IUPAC2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione
SMILESCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h6H,4H2,1-3H3
InChIKeyYWFVTTQGHIFVKP-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds2

About 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione

2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione (PubChem CID 10821879) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione
PubChem CID10821879
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione
SMILESCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h6H,4H2,1-3H3
InChIKeyYWFVTTQGHIFVKP-UHFFFAOYSA-N
XLogP0.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
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-propanoyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione (CID 10821879) is 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione is CCC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione?
The InChIKey is YWFVTTQGHIFVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h6H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione has a molecular weight of 200.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10821879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).