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

C8H9ClO4 — CID 69248998

IUPAC2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Cl)(C2CCC2)O1
InChIInChI=1S/C8H9ClO4/c9-8(5-2-1-3-5)12-6(10)4-7(11)13-8/h5H,1-4H2
InChIKeyGZXUYKRCQIDGER-UHFFFAOYSA-N
MW204.61 g/mol
LogP1.17
Rot. Bonds1

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

2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione (PubChem CID 69248998) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione
PubChem CID69248998
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Cl)(C2CCC2)O1
InChIInChI=1S/C8H9ClO4/c9-8(5-2-1-3-5)12-6(10)4-7(11)13-8/h5H,1-4H2
InChIKeyGZXUYKRCQIDGER-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 51.17
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-cyclobutyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione (CID 69248998) is 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(Cl)(C2CCC2)O1.
What is the InChIKey of 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione?
The InChIKey is GZXUYKRCQIDGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c9-8(5-2-1-3-5)12-6(10)4-7(11)13-8/h5H,1-4H2.
What are the key properties of 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione?
2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione has a molecular weight of 204.61 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 69248998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).