trioxocan-4-one

C5H8O4 — CID 139759555

IUPACtrioxocan-4-one
SMILESO=C1CCCCOOO1
InChIInChI=1S/C5H8O4/c6-5-3-1-2-4-7-9-8-5/h1-4H2
InChIKeyNUSYNKZNDBDDEQ-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.58
Rot. Bonds

About trioxocan-4-one

trioxocan-4-one (PubChem CID 139759555) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is trioxocan-4-one.

Molecular Properties

Compound Nametrioxocan-4-one
PubChem CID139759555
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Nametrioxocan-4-one
SMILESO=C1CCCCOOO1
InChIInChI=1S/C5H8O4/c6-5-3-1-2-4-7-9-8-5/h1-4H2
InChIKeyNUSYNKZNDBDDEQ-UHFFFAOYSA-N
XLogP0.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trioxacyclotridecane-4,13-dione
CID 154144328
1,2,3,8-tetraoxacyclohexaconta-5,35-diene-4,7,34,37-tetrone
CID 173324519
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
trioxepane
CID 22026430
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,2,3-trioxacyclotridecane
CID 173021633
(10Z)-1-oxacycloheptadec-10-en-2-one
CID 5355293
1-oxacyclohexadec-10-en-2-one
CID 72833343

Frequently Asked Questions

What is the IUPAC name of trioxocan-4-one?
The IUPAC name of trioxocan-4-one (CID 139759555) is trioxocan-4-one.
What is the SMILES notation for trioxocan-4-one?
The canonical SMILES for trioxocan-4-one is O=C1CCCCOOO1.
What is the InChIKey of trioxocan-4-one?
The InChIKey is NUSYNKZNDBDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-5-3-1-2-4-7-9-8-5/h1-4H2.
What are the key properties of trioxocan-4-one?
trioxocan-4-one has a molecular weight of 132.12 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioxocan-4-one is sourced from PubChem (CID 139759555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).