2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde

C8H10O5 — CID 166696428

IUPAC2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OC(=O)C(C)(C=O)C(=O)O1
InChIInChI=1S/C8H10O5/c1-7(2)12-5(10)8(3,4-9)6(11)13-7/h4H,1-3H3
InChIKeyPNYOZILTTSQOIM-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.03
Rot. Bonds1

About 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde

2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde (PubChem CID 166696428) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
PubChem CID166696428
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OC(=O)C(C)(C=O)C(=O)O1
InChIInChI=1S/C8H10O5/c1-7(2)12-5(10)8(3,4-9)6(11)13-7/h4H,1-3H3
InChIKeyPNYOZILTTSQOIM-UHFFFAOYSA-N
XLogP0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde (CID 166696428) is 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde is CC1(C)OC(=O)C(C)(C=O)C(=O)O1.
What is the InChIKey of 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde?
The InChIKey is PNYOZILTTSQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-7(2)12-5(10)8(3,4-9)6(11)13-7/h4H,1-3H3.
What are the key properties of 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde?
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde has a molecular weight of 186.16 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 166696428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).