2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C16H14O4 — CID 58876314

IUPAC2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2=C(C)C(=O)C(C)=CC2=O)=C(C)C1=O
InChIInChI=1S/C16H14O4/c1-7-5-11(17)13(9(3)15(7)19)14-10(4)16(20)8(2)6-12(14)18/h5-6H,1-4H3
InChIKeyBYQYFFJJOMWDOD-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.82
Rot. Bonds1

About 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58876314) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID58876314
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2=C(C)C(=O)C(C)=CC2=O)=C(C)C1=O
InChIInChI=1S/C16H14O4/c1-7-5-11(17)13(9(3)15(7)19)14-10(4)16(20)8(2)6-12(14)18/h5-6H,1-4H3
InChIKeyBYQYFFJJOMWDOD-UHFFFAOYSA-N
XLogP1.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 58876314) is 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C2=C(C)C(=O)C(C)=CC2=O)=C(C)C1=O.
What is the InChIKey of 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BYQYFFJJOMWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-7-5-11(17)13(9(3)15(7)19)14-10(4)16(20)8(2)6-12(14)18/h5-6H,1-4H3.
What are the key properties of 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58876314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).