oxepane-2,3-dione

C6H8O3 — CID 14401423

IUPACoxepane-2,3-dione
SMILESO=C1CCCCOC1=O
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4-9-6(5)8/h1-4H2
InChIKeyQJBCSCMQCKBQLY-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.28
Rot. Bonds

About oxepane-2,3-dione

oxepane-2,3-dione (PubChem CID 14401423) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is oxepane-2,3-dione.

Molecular Properties

Compound Nameoxepane-2,3-dione
PubChem CID14401423
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameoxepane-2,3-dione
SMILESO=C1CCCCOC1=O
InChIInChI=1S/C6H8O3/c7-5-3-1-2-4-9-6(5)8/h1-4H2
InChIKeyQJBCSCMQCKBQLY-UHFFFAOYSA-N
XLogP0.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylideneoxepan-2-one
CID 13113479
3-methylidene-oxacyclotetradecan-2-one
CID 14815029
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
1,5-dioxacycloheptadecan-6-one
CID 101379829
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
3-methylideneoxan-2-one;oxan-2-one
CID 157417419
1,3,8,10-tetraoxacyclotetradecane-2,9-dione
CID 67254769
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832

Frequently Asked Questions

What is the IUPAC name of oxepane-2,3-dione?
The IUPAC name of oxepane-2,3-dione (CID 14401423) is oxepane-2,3-dione.
What is the SMILES notation for oxepane-2,3-dione?
The canonical SMILES for oxepane-2,3-dione is O=C1CCCCOC1=O.
What is the InChIKey of oxepane-2,3-dione?
The InChIKey is QJBCSCMQCKBQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-3-1-2-4-9-6(5)8/h1-4H2.
What are the key properties of oxepane-2,3-dione?
oxepane-2,3-dione has a molecular weight of 128.13 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-2,3-dione is sourced from PubChem (CID 14401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).