dioxan-4-one

C4H6O3 — CID 18362363

IUPACdioxan-4-one
SMILESO=C1CCOOC1
InChIInChI=1S/C4H6O3/c5-4-1-2-6-7-3-4/h1-3H2
InChIKeySRTXFRURQPIPHT-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.09
Rot. Bonds

About dioxan-4-one

dioxan-4-one (PubChem CID 18362363) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is dioxan-4-one.

Molecular Properties

Compound Namedioxan-4-one
PubChem CID18362363
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Namedioxan-4-one
SMILESO=C1CCOOC1
InChIInChI=1S/C4H6O3/c5-4-1-2-6-7-3-4/h1-3H2
InChIKeySRTXFRURQPIPHT-UHFFFAOYSA-N
XLogP-0.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxacycloundecan-3-one
CID 150542000
oxecan-3-one
CID 172740558
oxacyclohexadecane-3,11-dione
CID 175181969
cyclohexanone;oxan-3-one
CID 158530231
1,3-dioxacycloundecane-2,5-dione
CID 150660473
3-iododioxan-4-one
CID 135349983
dioxetane;hydrate
CID 139632933
(7E)-1-oxacyclohexadec-7-en-3-one
CID 10705115
trioxocan-4-one
CID 139759555
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
cyclopropanone;ethene
CID 66872502
1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
CID 174988163

Frequently Asked Questions

What is the IUPAC name of dioxan-4-one?
The IUPAC name of dioxan-4-one (CID 18362363) is dioxan-4-one.
What is the SMILES notation for dioxan-4-one?
The canonical SMILES for dioxan-4-one is O=C1CCOOC1.
What is the InChIKey of dioxan-4-one?
The InChIKey is SRTXFRURQPIPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c5-4-1-2-6-7-3-4/h1-3H2.
What are the key properties of dioxan-4-one?
dioxan-4-one has a molecular weight of 102.09 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxan-4-one is sourced from PubChem (CID 18362363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).