2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

C15H21Cl3O2 — CID 10980712

IUPAC2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(Cl)(Cl)Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H21Cl3O2/c1-12(2,3)9-7-14(20,15(16,17)18)8-10(11(9)19)13(4,5)6/h7-8,20H,1-6H3
InChIKeySNWYYXGTDVHYFG-UHFFFAOYSA-N
MW339.69 g/mol
LogP4.62
Rot. Bonds

About 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 10980712) has the molecular formula C15H21Cl3O2 and a molecular weight of 339.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
PubChem CID10980712
Molecular FormulaC15H21Cl3O2
Molecular Weight339.69 g/mol
Exact Mass338.06
IUPAC Name2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(Cl)(Cl)Cl)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H21Cl3O2/c1-12(2,3)9-7-14(20,15(16,17)18)8-10(11(9)19)13(4,5)6/h7-8,20H,1-6H3
InChIKeySNWYYXGTDVHYFG-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one (CID 10980712) is 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(O)(C(Cl)(Cl)Cl)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is SNWYYXGTDVHYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3O2/c1-12(2,3)9-7-14(20,15(16,17)18)8-10(11(9)19)13(4,5)6/h7-8,20H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 339.69 g/mol, XLogP of 4.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10980712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).