Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
Basic information
- CAS
28871-80-9- Standard SMILES
O=C(O)C1C2C=CC(CC2)C1C(=O)O- InChIKey
FUBZERMWPMTSEB-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
- IUPAC
- bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
- English name
- bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid28871-80-9MFCD0026715634487-58-6NSC238002Maybridge3_004483Oprea1_705657CBDivE_008329MLS000530207SCHEMBL1005886CHEMBL1571824DTXSID00951508
Show more names
Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid, (1R,2R,3R,4S)-rel-
HMS1443L17HMS2352A18CCG-55733SBB091981STK280809AKOS000365268AKOS016340719NSC-238002
Database identifiers
- CAS
28871-80-9- PubChem CID
- 428478
- DTXSID
DTXSID00951508- ChEMBL
CHEMBL1571824- Nikkaji
- J1.680.815F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 424.158 · 424.158±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.394 · 1.394±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.906 · 3.906±0.40(predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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