cyclohexane-1,2,4,5-tetrone

C6H4O4 — CID 14647399

IUPACcyclohexane-1,2,4,5-tetrone
SMILESO=C1CC(=O)C(=O)CC1=O
InChIInChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H2
InChIKeyAFUIDKJBMQWQIO-UHFFFAOYSA-N
MW140.09 g/mol
LogP-0.94
Rot. Bonds

About cyclohexane-1,2,4,5-tetrone

cyclohexane-1,2,4,5-tetrone (PubChem CID 14647399) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is cyclohexane-1,2,4,5-tetrone.

Molecular Properties

Compound Namecyclohexane-1,2,4,5-tetrone
PubChem CID14647399
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Namecyclohexane-1,2,4,5-tetrone
SMILESO=C1CC(=O)C(=O)CC1=O
InChIInChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H2
InChIKeyAFUIDKJBMQWQIO-UHFFFAOYSA-N
XLogP-0.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,4,5-tetrone?
The IUPAC name of cyclohexane-1,2,4,5-tetrone (CID 14647399) is cyclohexane-1,2,4,5-tetrone.
What is the SMILES notation for cyclohexane-1,2,4,5-tetrone?
The canonical SMILES for cyclohexane-1,2,4,5-tetrone is O=C1CC(=O)C(=O)CC1=O.
What is the InChIKey of cyclohexane-1,2,4,5-tetrone?
The InChIKey is AFUIDKJBMQWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H2.
What are the key properties of cyclohexane-1,2,4,5-tetrone?
cyclohexane-1,2,4,5-tetrone has a molecular weight of 140.09 g/mol, XLogP of -0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,4,5-tetrone is sourced from PubChem (CID 14647399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).