3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one

C12H13ClO — CID 11789026

IUPAC3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-12(2)10(7-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyJYEZBOSVTHMTQK-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.42
Rot. Bonds1

About 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one

3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one (PubChem CID 11789026) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
PubChem CID11789026
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-12(2)10(7-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyJYEZBOSVTHMTQK-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one (CID 11789026) is 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one?
The InChIKey is JYEZBOSVTHMTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-12(2)10(7-11(12)14)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one?
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 11789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).