2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione

C10H16O5 — CID 54553767

IUPAC2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
SMILESCCOC1OC(=O)C(CC)(CC)C(=O)O1
InChIInChI=1S/C10H16O5/c1-4-10(5-2)7(11)14-9(13-6-3)15-8(10)12/h9H,4-6H2,1-3H3
InChIKeyZLSMHBGTGYQZDA-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.21
Rot. Bonds4

About 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione

2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione (PubChem CID 54553767) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
PubChem CID54553767
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
SMILESCCOC1OC(=O)C(CC)(CC)C(=O)O1
InChIInChI=1S/C10H16O5/c1-4-10(5-2)7(11)14-9(13-6-3)15-8(10)12/h9H,4-6H2,1-3H3
InChIKeyZLSMHBGTGYQZDA-UHFFFAOYSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.21
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-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione (CID 54553767) is 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione is CCOC1OC(=O)C(CC)(CC)C(=O)O1.
What is the InChIKey of 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZLSMHBGTGYQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-10(5-2)7(11)14-9(13-6-3)15-8(10)12/h9H,4-6H2,1-3H3.
What are the key properties of 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione?
2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione has a molecular weight of 216.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54553767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).