2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione

C11H12O3 — CID 12592299

IUPAC2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C11H12O3/c1-11(2,3)10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3
InChIKeyKUROQKZLLNHCDN-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.24
Rot. Bonds1

About 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione

2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 12592299) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID12592299
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C11H12O3/c1-11(2,3)10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3
InChIKeyKUROQKZLLNHCDN-UHFFFAOYSA-N
XLogP1.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione (CID 12592299) is 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)C(=O)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KUROQKZLLNHCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2,3)10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione?
2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12592299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).