2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one

C8H13ClO — CID 21431849

IUPAC2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
SMILESCCC1C(=O)C(Cl)C1(C)C
InChIInChI=1S/C8H13ClO/c1-4-5-6(10)7(9)8(5,2)3/h5,7H,4H2,1-3H3
InChIKeyDZYVVFYOJBNORV-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.23
Rot. Bonds1

About 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one

2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one (PubChem CID 21431849) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
PubChem CID21431849
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
SMILESCCC1C(=O)C(Cl)C1(C)C
InChIInChI=1S/C8H13ClO/c1-4-5-6(10)7(9)8(5,2)3/h5,7H,4H2,1-3H3
InChIKeyDZYVVFYOJBNORV-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one?
The IUPAC name of 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one (CID 21431849) is 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one.
What is the SMILES notation for 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one?
The canonical SMILES for 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one is CCC1C(=O)C(Cl)C1(C)C.
What is the InChIKey of 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one?
The InChIKey is DZYVVFYOJBNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-4-5-6(10)7(9)8(5,2)3/h5,7H,4H2,1-3H3.
What are the key properties of 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one?
2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one has a molecular weight of 160.64 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one is sourced from PubChem (CID 21431849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).