2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione

C20H24O4 — CID 157237199

IUPAC2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(C)=C(C)C(=O)C1=O
InChIInChI=1S/2C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-5-6(2)8(4)10(12)9(11)7(5)3/h2*1-4H3
InChIKeyAUTURPDEDAHFFD-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.62
Rot. Bonds

About 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione

2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 157237199) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione
PubChem CID157237199
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(C)=C(C)C(=O)C1=O
InChIInChI=1S/2C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-5-6(2)8(4)10(12)9(11)7(5)3/h2*1-4H3
InChIKeyAUTURPDEDAHFFD-UHFFFAOYSA-N
XLogP3.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

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ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione (CID 157237199) is 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione is CC1=C(C)C(=O)C(C)=C(C)C1=O.CC1=C(C)C(C)=C(C)C(=O)C1=O.
What is the InChIKey of 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is AUTURPDEDAHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-5-6(2)8(4)10(12)9(11)7(5)3/h2*1-4H3.
What are the key properties of 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione?
2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 328.41 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione;3,4,5,6-tetramethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 157237199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).