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'}

Analyze 2-chloro-2-ethyl-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

Related Compounds

2-chloro-2-(cyclopropylmethyl)-1,3-dioxane-4,6-dione
CID 69248175
2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 23303482
2-chloro-2-cyclobutyl-1,3-dioxane-4,6-dione
CID 69248998
6-ethyl-6-propan-2-yloxane-2,4-dione
CID 57185306
2,2-diethyl-1,3-dioxocane-4,8-dione
CID 70532987
2,2-diethyl-1,3-dioxane-4,6-dione;1-iodo-4-phenylbenzene
CID 118355437
2,2-dimethyl-1,3,2-dioxastanninane-4,6-dione
CID 16709545
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
CID 154445395
6,10-dioxaspiro[4.5]decane-7,9-dione;5,9-dioxaspiro[3.5]nonane-6,8-dione;1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 159322778
2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 129105041
9-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 143148723

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).