2-chloro-2-ethyl-1,3-dioxane-4,6-dione

C6H7ClO4 — CID 69248636

IUPAC2-chloro-2-ethyl-1,3-dioxane-4,6-dione
SMILESCCC1(Cl)OC(=O)CC(=O)O1
InChIInChI=1S/C6H7ClO4/c1-2-6(7)10-4(8)3-5(9)11-6/h2-3H2,1H3
InChIKeySWOOFAJMECJIBA-UHFFFAOYSA-N
MW178.57 g/mol
LogP0.78
Rot. Bonds1

About 2-chloro-2-ethyl-1,3-dioxane-4,6-dione

2-chloro-2-ethyl-1,3-dioxane-4,6-dione (PubChem CID 69248636) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is 2-chloro-2-ethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-chloro-2-ethyl-1,3-dioxane-4,6-dione
PubChem CID69248636
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Name2-chloro-2-ethyl-1,3-dioxane-4,6-dione
SMILESCCC1(Cl)OC(=O)CC(=O)O1
InChIInChI=1S/C6H7ClO4/c1-2-6(7)10-4(8)3-5(9)11-6/h2-3H2,1H3
InChIKeySWOOFAJMECJIBA-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-2-ethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-chloro-2-ethyl-1,3-dioxane-4,6-dione (CID 69248636) is 2-chloro-2-ethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-chloro-2-ethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-chloro-2-ethyl-1,3-dioxane-4,6-dione is CCC1(Cl)OC(=O)CC(=O)O1.
What is the InChIKey of 2-chloro-2-ethyl-1,3-dioxane-4,6-dione?
The InChIKey is SWOOFAJMECJIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-2-6(7)10-4(8)3-5(9)11-6/h2-3H2,1H3.
What are the key properties of 2-chloro-2-ethyl-1,3-dioxane-4,6-dione?
2-chloro-2-ethyl-1,3-dioxane-4,6-dione has a molecular weight of 178.57 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 69248636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).