2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione

C14H12O6 — CID 58975799

IUPAC2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O
InChIInChI=1S/C14H12O6/c1-5(15)9-10(6(2)16)14(20)12(8(4)18)11(7(3)17)13(9)19/h1-4H3
InChIKeyRUFDMUQGUQEXNX-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.09
Rot. Bonds4

About 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione

2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58975799) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione
PubChem CID58975799
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)C1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O
InChIInChI=1S/C14H12O6/c1-5(15)9-10(6(2)16)14(20)12(8(4)18)11(7(3)17)13(9)19/h1-4H3
InChIKeyRUFDMUQGUQEXNX-UHFFFAOYSA-N
XLogP0.09
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.09
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 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione (CID 58975799) is 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione is CC(=O)C1=C(C(C)=O)C(=O)C(C(C)=O)=C(C(C)=O)C1=O.
What is the InChIKey of 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RUFDMUQGUQEXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-5(15)9-10(6(2)16)14(20)12(8(4)18)11(7(3)17)13(9)19/h1-4H3.
What are the key properties of 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione?
2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetraacetylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58975799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).