2-oxabicyclo[3.3.1]non-5-ene-3,4-dione

C8H8O3 — CID 123335845

IUPAC2-oxabicyclo[3.3.1]non-5-ene-3,4-dione
SMILESO=C1OC2CCC=C(C2)C1=O
InChIInChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h2,6H,1,3-4H2
InChIKeyGOULDLMGGJILOB-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.59
Rot. Bonds

About 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione

2-oxabicyclo[3.3.1]non-5-ene-3,4-dione (PubChem CID 123335845) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione.

Molecular Properties

Compound Name2-oxabicyclo[3.3.1]non-5-ene-3,4-dione
PubChem CID123335845
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-oxabicyclo[3.3.1]non-5-ene-3,4-dione
SMILESO=C1OC2CCC=C(C2)C1=O
InChIInChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h2,6H,1,3-4H2
InChIKeyGOULDLMGGJILOB-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.59
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

2-Oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356203
[2-(Cyclohexen-1-yl)-2-oxoethyl] acetate
CID 12431603
Tetrahydro-2h-1-benzopyran-2,8-dione
CID 129840926
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
CID 134963834
[2-(Cyclohexen-1-yl)-2-oxoethyl] prop-2-ynoate
CID 176430284
5-Acetoxy-2-(3-acetoxyoctyl)cyclopent-2-enone
CID 20354859
6-(4-Oxocyclohexa-1,5-diene-1-carbonyl)oxan-2-one
CID 67864868
(1S,5S)-2-oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356204
3-Octyl-2-oxo-3-cyclopenten-1-yl acetate
CID 24975648
Cyclohexen-1-yl(oxan-2-yl)methanone
CID 62215125
(4-Methyl-2-oxocyclohex-3-en-1-yl) octanoate
CID 101885148
Cycloocten-1-yl(oxan-2-yl)methanone
CID 106655927

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione?
The IUPAC name of 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione (CID 123335845) is 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione.
What is the SMILES notation for 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione?
The canonical SMILES for 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione is O=C1OC2CCC=C(C2)C1=O.
What is the InChIKey of 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione?
The InChIKey is GOULDLMGGJILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-5-2-1-3-6(4-5)11-8(7)10/h2,6H,1,3-4H2.
What are the key properties of 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione?
2-oxabicyclo[3.3.1]non-5-ene-3,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[3.3.1]non-5-ene-3,4-dione is sourced from PubChem (CID 123335845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).