4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one

C8H11Cl3O2 — CID 13089776

IUPAC4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one
SMILESCC1(C)C(=O)C(O)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(12)6(7)13/h4-5,12H,3H2,1-2H3
InChIKeyNLLIPDHWRFABII-UHFFFAOYSA-N
MW245.53 g/mol
LogP2.33
Rot. Bonds1

About 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one

4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one (PubChem CID 13089776) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one
PubChem CID13089776
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one
SMILESCC1(C)C(=O)C(O)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(12)6(7)13/h4-5,12H,3H2,1-2H3
InChIKeyNLLIPDHWRFABII-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one
CID 13089775

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one?
The IUPAC name of 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one (CID 13089776) is 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one.
What is the SMILES notation for 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one?
The canonical SMILES for 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one is CC1(C)C(=O)C(O)C1CC(Cl)(Cl)Cl.
What is the InChIKey of 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one?
The InChIKey is NLLIPDHWRFABII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(12)6(7)13/h4-5,12H,3H2,1-2H3.
What are the key properties of 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one?
4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one has a molecular weight of 245.53 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one is sourced from PubChem (CID 13089776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).