2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one

C11H14Cl2O3 — CID 59518478

IUPAC2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(O)=C(C(=O)C(Cl)Cl)C1=O
InChIInChI=1S/C11H14Cl2O3/c1-5-4-11(2,3)9(16)6(7(5)14)8(15)10(12)13/h5,10,16H,4H2,1-3H3
InChIKeyPGYOENASVYVZPV-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.81
Rot. Bonds2

About 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one

2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one (PubChem CID 59518478) has the molecular formula C11H14Cl2O3 and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one
PubChem CID59518478
Molecular FormulaC11H14Cl2O3
Molecular Weight265.14 g/mol
Exact Mass264.03
IUPAC Name2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(O)=C(C(=O)C(Cl)Cl)C1=O
InChIInChI=1S/C11H14Cl2O3/c1-5-4-11(2,3)9(16)6(7(5)14)8(15)10(12)13/h5,10,16H,4H2,1-3H3
InChIKeyPGYOENASVYVZPV-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one (CID 59518478) is 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one is CC1CC(C)(C)C(O)=C(C(=O)C(Cl)Cl)C1=O.
What is the InChIKey of 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one?
The InChIKey is PGYOENASVYVZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O3/c1-5-4-11(2,3)9(16)6(7(5)14)8(15)10(12)13/h5,10,16H,4H2,1-3H3.
What are the key properties of 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one?
2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one has a molecular weight of 265.14 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 59518478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).