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102589-30-0,MFCD16251231
Catalog No.:AA0007SE
102589-30-0 | Bicyclo[2.2.2]octa-2,5-diene-2-carboxylicacid
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Technical Information
Catalog Number:
AA0007SE
Chemical Name:
Bicyclo[2.2.2]octa-2,5-diene-2-carboxylicacid
CAS Number:
102589-30-0
Molecular Formula:
C9H10O2
Molecular Weight:
150.1745
MDL Number:
MFCD16251231
IUPAC Name:
bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
InChI:
InChI=1S/C9H10O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2,(H,10,11)
InChI Key:
KHKYIHFNQHBFAM-UHFFFAOYSA-N
SMILES:
OC(=O)C1=CC2CCC1C=C2
Properties
Computed Properties
 
Complexity:
250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
150.068g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
150.177g/mol
Monoisotopic Mass:
150.068g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

Synonyms
 
BICYCLO[2.2.2]OCTA-2,5-DIENE-2-CARBOXYLIC ACID 
102589-30-0 
Bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid (6CI,9CI) 
Bicyclo[2.2.2]octa-2,5-diene-2-carboxylicacid 
ACMC-1BV5R 
SCHEMBL4705446 
CTK0H2439 
DTXSID90560123 
KHKYIHFNQHBFAM-UHFFFAOYSA-N 
AKOS027394282 
FT-0663110 
Literature
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