cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen

C15H23O5- — CID 158550772

IUPACcyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen
SMILESC.C.C.O=C1C=CC(=O)C=C1.O=O.[O-]C1C=CCC=C1
InChIInChI=1S/C6H4O2.C6H7O.3CH4.O2/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;;;;1-2/h1-4H;2-6H,1H2;3*1H4;/q;-1;;;;
InChIKeyHPRONIUVZHFUSC-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.46
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen

cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen (PubChem CID 158550772) has the molecular formula C15H23O5- and a molecular weight of 283.34 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen
PubChem CID158550772
Molecular FormulaC15H23O5-
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namecyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen
SMILESC.C.C.O=C1C=CC(=O)C=C1.O=O.[O-]C1C=CCC=C1
InChIInChI=1S/C6H4O2.C6H7O.3CH4.O2/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;;;;1-2/h1-4H;2-6H,1H2;3*1H4;/q;-1;;;;
InChIKeyHPRONIUVZHFUSC-UHFFFAOYSA-N
XLogP2.46
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen (CID 158550772) is cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen is C.C.C.O=C1C=CC(=O)C=C1.O=O.[O-]C1C=CCC=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen?
The InChIKey is HPRONIUVZHFUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C6H7O.3CH4.O2/c7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6;;;;1-2/h1-4H;2-6H,1H2;3*1H4;/q;-1;;;;.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen?
cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen has a molecular weight of 283.34 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;cyclohexa-2,5-dien-1-olate;methane;molecular oxygen is sourced from PubChem (CID 158550772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).