2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

C14H20O2 — CID 12867

IUPAC2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKeyRDQSIADLBQFVMY-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds

About 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione (PubChem CID 12867) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
PubChem CID12867
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
InChIKeyRDQSIADLBQFVMY-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione (CID 12867) is 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RDQSIADLBQFVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione?
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 220.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).