2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one

C14H20Cl2O — CID 13266152

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

About 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one

2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one (PubChem CID 13266152) has the molecular formula C14H20Cl2O and a molecular weight of 275.22 g/mol. Its IUPAC name is 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one
PubChem CID13266152
Molecular FormulaC14H20Cl2O
Molecular Weight275.22 g/mol
Exact Mass274.09
IUPAC Name2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(Cl)(C(C)(C)C)C=C(Cl)C1=O
InChIInChI=1S/C14H20Cl2O/c1-12(2,3)9-7-14(16,13(4,5)6)8-10(15)11(9)17/h7-8H,1-6H3
InChIKeyIOVZUFCKWFCQTN-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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one (CID 13266152) is 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(Cl)(C(C)(C)C)C=C(Cl)C1=O.
What is the InChIKey of 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one?
The InChIKey is IOVZUFCKWFCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O/c1-12(2,3)9-7-14(16,13(4,5)6)8-10(15)11(9)17/h7-8H,1-6H3.
What are the key properties of 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one?
2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-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 2,4-ditert-butyl-4,6-dichlorocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13266152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).