2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one

C8H11Cl3O — CID 12659724

IUPAC2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one
SMILESCC1(C)CC(=O)C1(Cl)CC(Cl)Cl
InChIInChI=1S/C8H11Cl3O/c1-7(2)3-5(12)8(7,11)4-6(9)10/h6H,3-4H2,1-2H3
InChIKeyMAPMZIVURQWWOB-UHFFFAOYSA-N
MW229.53 g/mol
LogP3.16
Rot. Bonds2

About 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one

2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one (PubChem CID 12659724) has the molecular formula C8H11Cl3O and a molecular weight of 229.53 g/mol. Its IUPAC name is 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one
PubChem CID12659724
Molecular FormulaC8H11Cl3O
Molecular Weight229.53 g/mol
Exact Mass227.99
IUPAC Name2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one
SMILESCC1(C)CC(=O)C1(Cl)CC(Cl)Cl
InChIInChI=1S/C8H11Cl3O/c1-7(2)3-5(12)8(7,11)4-6(9)10/h6H,3-4H2,1-2H3
InChIKeyMAPMZIVURQWWOB-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one?
The IUPAC name of 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one (CID 12659724) is 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one.
What is the SMILES notation for 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one?
The canonical SMILES for 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one is CC1(C)CC(=O)C1(Cl)CC(Cl)Cl.
What is the InChIKey of 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one?
The InChIKey is MAPMZIVURQWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O/c1-7(2)3-5(12)8(7,11)4-6(9)10/h6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one?
2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one has a molecular weight of 229.53 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,2-dichloroethyl)-3,3-dimethylcyclobutan-1-one is sourced from PubChem (CID 12659724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).