2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C11H12O3 — CID 10679283

IUPAC2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H12O3/c1-5-6(2)11(14)9(8(4)12)7(3)10(5)13/h1-4H3
InChIKeyRMYNMXXLOLIOAW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.38
Rot. Bonds1

About 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10679283) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID10679283
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H12O3/c1-5-6(2)11(14)9(8(4)12)7(3)10(5)13/h1-4H3
InChIKeyRMYNMXXLOLIOAW-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 10679283) is 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RMYNMXXLOLIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-5-6(2)11(14)9(8(4)12)7(3)10(5)13/h1-4H3.
What are the key properties of 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10679283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).