Home Other Building Blocks 2,6-CYCLOHEPTADIEN-1-ONE

2,6-CYCLOHEPTADIEN-1-ONE

CAS No.:
1192-93-4
Catalog Number:
AG01DYGZ
Molecular Formula:
C7H8O
Molecular Weight:
108.1378
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Product Description
Catalog Number:
AG01DYGZ
Chemical Name:
2,6-CYCLOHEPTADIEN-1-ONE
CAS Number:
1192-93-4
Molecular Formula:
C7H8O
Molecular Weight:
108.1378
MDL Number:
MFCD09865845
IUPAC Name:
cyclohepta-2,6-dien-1-one
InChI:
InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h3-6H,1-2H2
InChI Key:
WLNWKZXPHXIQKT-UHFFFAOYSA-N
SMILES:
O=C1C=CCCC=C1
Properties
Complexity:
127  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
108.058g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
108.14g/mol
Monoisotopic Mass:
108.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Synthesis of oligosubstituted bullvalones: shapeshifting molecules under basic conditions. Journal of the American Chemical Society 20061122
Properties