2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one

C12H12Cl2O — CID 11831622

IUPAC2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one
SMILESCc1ccc(C2(C)CC(=O)C2(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl2O/c1-8-3-5-9(6-4-8)11(2)7-10(15)12(11,13)14/h3-6H,7H2,1-2H3
InChIKeyVNACRHAOPSVFFY-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.40
Rot. Bonds1

About 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one

2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one (PubChem CID 11831622) has the molecular formula C12H12Cl2O and a molecular weight of 243.13 g/mol. Its IUPAC name is 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one
PubChem CID11831622
Molecular FormulaC12H12Cl2O
Molecular Weight243.13 g/mol
Exact Mass242.03
IUPAC Name2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one
SMILESCc1ccc(C2(C)CC(=O)C2(Cl)Cl)cc1
InChIInChI=1S/C12H12Cl2O/c1-8-3-5-9(6-4-8)11(2)7-10(15)12(11,13)14/h3-6H,7H2,1-2H3
InChIKeyVNACRHAOPSVFFY-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.40
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 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one?
The IUPAC name of 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one (CID 11831622) is 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one.
What is the SMILES notation for 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one?
The canonical SMILES for 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one is Cc1ccc(C2(C)CC(=O)C2(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one?
The InChIKey is VNACRHAOPSVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O/c1-8-3-5-9(6-4-8)11(2)7-10(15)12(11,13)14/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one?
2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one has a molecular weight of 243.13 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-methyl-3-(4-methylphenyl)cyclobutan-1-one is sourced from PubChem (CID 11831622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).