3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione

C14H20Cl2O2 — CID 3786254

IUPAC3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione
SMILESCC(C)(C)C1=CC(Cl)C(Cl)(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C14H20Cl2O2/c1-12(2,3)8-7-9(15)14(16,13(4,5)6)11(18)10(8)17/h7,9H,1-6H3
InChIKeyLEUWHXYMAWMEJP-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.74
Rot. Bonds

About 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione

3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione (PubChem CID 3786254) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione
PubChem CID3786254
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione
SMILESCC(C)(C)C1=CC(Cl)C(Cl)(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C14H20Cl2O2/c1-12(2,3)8-7-9(15)14(16,13(4,5)6)11(18)10(8)17/h7,9H,1-6H3
InChIKeyLEUWHXYMAWMEJP-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione?
The IUPAC name of 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione (CID 3786254) is 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione.
What is the SMILES notation for 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione?
The canonical SMILES for 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione is CC(C)(C)C1=CC(Cl)C(Cl)(C(C)(C)C)C(=O)C1=O.
What is the InChIKey of 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione?
The InChIKey is LEUWHXYMAWMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-12(2,3)8-7-9(15)14(16,13(4,5)6)11(18)10(8)17/h7,9H,1-6H3.
What are the key properties of 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione?
3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione has a molecular weight of 291.22 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-5,6-dichlorocyclohex-3-ene-1,2-dione is sourced from PubChem (CID 3786254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).