2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione

C15H14O6 — CID 22390036

IUPAC2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)CC1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O
InChIInChI=1S/C15H14O6/c1-6(16)5-10-11(7(2)17)15(21)13(9(4)19)12(8(3)18)14(10)20/h5H2,1-4H3
InChIKeyDVXNTSQIMSACST-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.48
Rot. Bonds5

About 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 22390036) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID22390036
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)CC1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O
InChIInChI=1S/C15H14O6/c1-6(16)5-10-11(7(2)17)15(21)13(9(4)19)12(8(3)18)14(10)20/h5H2,1-4H3
InChIKeyDVXNTSQIMSACST-UHFFFAOYSA-N
XLogP0.48
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione (CID 22390036) is 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione is CC(=O)CC1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O.
What is the InChIKey of 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DVXNTSQIMSACST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-6(16)5-10-11(7(2)17)15(21)13(9(4)19)12(8(3)18)14(10)20/h5H2,1-4H3.
What are the key properties of 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triacetyl-6-(2-oxopropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22390036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).