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158426-76-7 | 1,7-Cyclooctadiene-1-carboxylic acid
CAS No: 158426-76-7 Catalog No: AG001Q72 MDL No:
Product Description
Catalog Number:
AG001Q72
Chemical Name:
1,7-Cyclooctadiene-1-carboxylic acid
CAS Number:
158426-76-7
Molecular Formula:
C9H12O2
Molecular Weight:
152.1904
IUPAC Name:
cycloocta-1,7-diene-1-carboxylic acid
InChI:
InChI=1S/C9H12O2/c10-9(11)8-6-4-2-1-3-5-7-8/h4,6-7H,1-3,5H2,(H,10,11)
InChI Key:
LJWINRALJVCGPA-UHFFFAOYSA-N
SMILES:
OC(=O)C1=CCCCCC=C1
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
152.084g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
152.193g/mol
Monoisotopic Mass:
152.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| (3S*,4S*,E)-tert-Butyl 3,4-dibromo-5-oxo-cyclo-oct-1-ene-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20120101 |
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