2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione

C12H12O5 — CID 154445395

IUPAC2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCOC1(c2ccccc2)OC(=O)CC(=O)O1
InChIInChI=1S/C12H12O5/c1-2-15-12(9-6-4-3-5-7-9)16-10(13)8-11(14)17-12/h3-7H,2,8H2,1H3
InChIKeyDOGLUGPOWGURFC-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.32
Rot. Bonds3

About 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione

2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 154445395) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID154445395
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
SMILESCCOC1(c2ccccc2)OC(=O)CC(=O)O1
InChIInChI=1S/C12H12O5/c1-2-15-12(9-6-4-3-5-7-9)16-10(13)8-11(14)17-12/h3-7H,2,8H2,1H3
InChIKeyDOGLUGPOWGURFC-UHFFFAOYSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione (CID 154445395) is 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione is CCOC1(c2ccccc2)OC(=O)CC(=O)O1.
What is the InChIKey of 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is DOGLUGPOWGURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-15-12(9-6-4-3-5-7-9)16-10(13)8-11(14)17-12/h3-7H,2,8H2,1H3.
What are the key properties of 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione?
2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 236.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154445395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).