2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one

C14H20Cl2O — CID 3761002

IUPAC2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(Cl)=CC(Cl)(C(C)(C)C)C1=O
InChIInChI=1S/C14H20Cl2O/c1-12(2,3)10-7-9(15)8-14(16,11(10)17)13(4,5)6/h7-8H,1-6H3
InChIKeyXHNPIDBRYKQNPQ-UHFFFAOYSA-N
MW275.22 g/mol
LogP4.69
Rot. Bonds

About 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one

2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one (PubChem CID 3761002) has the molecular formula C14H20Cl2O and a molecular weight of 275.22 g/mol. Its IUPAC name is 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one
PubChem CID3761002
Molecular FormulaC14H20Cl2O
Molecular Weight275.22 g/mol
Exact Mass274.09
IUPAC Name2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(Cl)=CC(Cl)(C(C)(C)C)C1=O
InChIInChI=1S/C14H20Cl2O/c1-12(2,3)10-7-9(15)8-14(16,11(10)17)13(4,5)6/h7-8H,1-6H3
InChIKeyXHNPIDBRYKQNPQ-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,6-Di-tert-butyl-3-chlorobenzo-1,2-quinone
CID 315448
2,6-Ditert-butyl-4-(dichloromethylidene)cyclohexa-2,5-dien-1-one
CID 305899
3,6-Di-tert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione
CID 3786254
2,4,6-Tri-tert-butyl-4-chlorocyclohexa-2,5-dien-1-one
CID 229830
4-Chloromethylene-2,6-di-t-butylcyclohexa-2,5-dien-1-one
CID 11821091
3,3',5-Tri-tert-butyl-5'-chloro-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-Tetraene-4,4'-dione
CID 54579897
2,6-Di-t-butyl-3-chloro-benzoquinone
CID 85787202
6-(Dichloromethyl)-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 134887940
2,6-Ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one
CID 135066716
2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one
CID 135075519
2,4-Ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one
CID 13266152
4,4-Dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one
CID 18320051

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one (CID 3761002) is 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(Cl)=CC(Cl)(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one?
The InChIKey is XHNPIDBRYKQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O/c1-12(2,3)10-7-9(15)8-14(16,11(10)17)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one?
2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one has a molecular weight of 275.22 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 3761002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).