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'}

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Related Compounds

2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one
CID 5251347
(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131053691
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
2-ethyl-3,3,4-trimethylcyclopentan-1-one
CID 14218824
2-chloro-4-(2,2-dichloroethenyl)-3,3-dimethylcyclobutan-1-one
CID 12587233
4-ethyl-3,3-dimethylpyrrolidine-2,5-dione
CID 523535
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one
CID 14594385
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142037273
(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 98100366
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
(1S,7S)-7-ethyl-1-hydroxybicyclo[3.2.0]heptan-6-one
CID 102498911

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).