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

C8H12O5 — CID 54241310

IUPAC2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione
SMILESCCOC1OC(=O)C(CC)C(=O)O1
InChIInChI=1S/C8H12O5/c1-3-5-6(9)12-8(11-4-2)13-7(5)10/h5,8H,3-4H2,1-2H3
InChIKeyQQEVJNZDNVDKNA-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.43
Rot. Bonds3

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

2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione (PubChem CID 54241310) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione
PubChem CID54241310
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione
SMILESCCOC1OC(=O)C(CC)C(=O)O1
InChIInChI=1S/C8H12O5/c1-3-5-6(9)12-8(11-4-2)13-7(5)10/h5,8H,3-4H2,1-2H3
InChIKeyQQEVJNZDNVDKNA-UHFFFAOYSA-N
XLogP0.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.43
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-ethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione (CID 54241310) is 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione is CCOC1OC(=O)C(CC)C(=O)O1.
What is the InChIKey of 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione?
The InChIKey is QQEVJNZDNVDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-5-6(9)12-8(11-4-2)13-7(5)10/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione?
2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione has a molecular weight of 188.18 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-ethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54241310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).